REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3bsm_1_A DATA FIRST_RESID 3 DATA SEQUENCE LKIRDAYTIV TCPGRNFVTL KIVTESGTHG IGDATLNGRE MAVAAYLDEH DATA SEQUENCE VVPALIGRDA GRIEDTWQYL YRGAYWRRGP VTMTAIAAVD MALWDIKAKA DATA SEQUENCE AGMPLYQLLG GKSRERVMTY AHCTGQTIED CLGEVARHVE LGYRAVRVQS DATA SEQUENCE GVPGXXXXXX XXXXXXXXXX XXXXXXXXXX XXSTEKYLNH APKLFAAVRE DATA SEQUENCE RFGDDLHVLH DVHHRLTPIE AARLGKAVEP YHLFWLEDCV PAENQESLRL DATA SEQUENCE IREHTTTPLA IGEVFNSIHD CRELIQNQWI DYIRMPLTHG GGITAMRRVA DATA SEQUENCE DLASLYHVRT GFHGPTDLSP VCLGAAIHFD TWVPNFGIQE HMPHTDETDA DATA SEQUENCE VFPHDYRFED GHFLAGESPG HGVDIDEELA AKYPYE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.853 176.870 -0.028 0.000 1.165 3 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 3 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 4 K N 2.253 122.640 120.400 -0.021 0.000 2.276 4 K HA 0.525 4.841 4.320 -0.005 0.000 0.259 4 K C 0.040 176.637 176.600 -0.006 0.000 1.001 4 K CA -0.387 55.889 56.287 -0.018 0.000 0.927 4 K CB 1.677 34.168 32.500 -0.015 0.000 0.969 4 K HN 0.521 nan 8.250 nan 0.000 0.490 5 I N 3.730 124.298 120.570 -0.003 0.000 2.363 5 I HA 0.018 4.184 4.170 -0.005 0.000 0.292 5 I C 1.312 177.443 176.117 0.024 0.000 1.075 5 I CA -0.063 61.245 61.300 0.014 0.000 1.333 5 I CB 0.627 38.636 38.000 0.016 0.000 1.415 5 I HN 0.617 nan 8.210 nan 0.000 0.502 6 R N 3.276 123.797 120.500 0.034 0.000 2.140 6 R HA 0.247 4.584 4.340 -0.005 0.000 0.213 6 R C -0.167 176.166 176.300 0.056 0.000 1.059 6 R CA 0.324 56.446 56.100 0.038 0.000 1.000 6 R CB 0.007 30.328 30.300 0.035 0.000 0.910 6 R HN 0.488 nan 8.270 nan 0.000 0.455 7 D N -1.014 119.436 120.400 0.083 0.000 2.736 7 D HA 0.680 5.317 4.640 -0.005 0.000 0.223 7 D C -1.894 174.502 176.300 0.161 0.000 1.231 7 D CA -0.416 53.661 54.000 0.129 0.000 0.818 7 D CB 2.245 43.136 40.800 0.152 0.000 1.587 7 D HN 0.271 nan 8.370 nan 0.000 0.463 8 A N 1.702 124.643 122.820 0.203 0.000 2.517 8 A HA 0.729 5.046 4.320 -0.005 0.000 0.297 8 A C -1.877 175.852 177.584 0.240 0.000 1.050 8 A CA -0.753 51.363 52.037 0.132 0.000 0.694 8 A CB 0.861 19.902 19.000 0.068 0.000 1.277 8 A HN 0.671 nan 8.150 nan 0.000 0.400 9 Y N -1.253 119.070 120.300 0.037 0.000 2.624 9 Y HA 0.783 5.330 4.550 -0.005 0.000 0.334 9 Y C -0.054 175.872 175.900 0.044 0.000 1.155 9 Y CA -0.633 57.486 58.100 0.032 0.000 1.046 9 Y CB 0.544 39.015 38.460 0.019 0.000 1.316 9 Y HN 0.889 nan 8.280 nan 0.000 0.457 10 T N 0.076 114.722 114.554 0.153 0.000 2.918 10 T HA 0.818 5.165 4.350 -0.005 0.000 0.283 10 T C -0.611 174.187 174.700 0.162 0.000 1.001 10 T CA -0.590 61.566 62.100 0.093 0.000 1.041 10 T CB 1.231 70.150 68.868 0.085 0.000 1.028 10 T HN 0.678 nan 8.240 nan 0.000 0.511 11 I N 1.697 122.345 120.570 0.130 0.000 2.500 11 I HA 0.410 4.577 4.170 -0.005 0.000 0.286 11 I C -0.837 175.376 176.117 0.161 0.000 1.063 11 I CA -1.259 60.136 61.300 0.157 0.000 1.062 11 I CB 2.182 40.270 38.000 0.147 0.000 1.223 11 I HN 0.490 nan 8.210 nan 0.000 0.435 12 V N 6.253 126.256 119.914 0.149 0.000 2.357 12 V HA 0.641 4.758 4.120 -0.005 0.000 0.284 12 V C -0.343 175.883 176.094 0.221 0.000 1.018 12 V CA 0.276 62.682 62.300 0.176 0.000 0.841 12 V CB 1.731 33.608 31.823 0.090 0.000 0.991 12 V HN 0.848 nan 8.190 nan 0.000 0.437 13 T N 4.802 119.522 114.554 0.276 0.000 2.901 13 T HA 0.404 4.751 4.350 -0.005 0.000 0.293 13 T C -0.648 174.225 174.700 0.288 0.000 1.084 13 T CA -0.299 61.965 62.100 0.275 0.000 1.008 13 T CB 1.557 70.564 68.868 0.231 0.000 1.170 13 T HN 0.856 nan 8.240 nan 0.000 0.509 14 C N 5.179 124.626 119.300 0.244 0.000 3.206 14 C HA 0.505 4.962 4.460 -0.005 0.000 0.206 14 C C -2.264 172.745 174.990 0.030 0.000 1.836 14 C CA -1.401 57.698 59.018 0.135 0.000 1.382 14 C CB -0.082 27.710 27.740 0.087 0.000 2.405 14 C HN 0.682 nan 8.230 nan 0.000 0.516 15 P HA 0.264 nan 4.420 nan 0.000 0.232 15 P C 0.965 178.163 177.300 -0.171 0.000 1.738 15 P CA 1.713 64.474 63.100 -0.564 0.000 0.948 15 P CB -0.405 30.933 31.700 -0.604 0.000 1.943 16 G N 1.014 109.771 108.800 -0.072 0.000 2.796 16 G HA2 -0.137 3.820 3.960 -0.005 0.000 0.198 16 G HA3 -0.137 3.820 3.960 -0.005 0.000 0.198 16 G C 0.069 174.944 174.900 -0.042 0.000 1.062 16 G CA -0.106 44.987 45.100 -0.012 0.000 0.752 16 G HN 0.665 nan 8.290 nan 0.000 0.487 17 R N -0.350 120.086 120.500 -0.106 0.000 2.716 17 R HA 0.618 4.955 4.340 -0.005 0.000 0.271 17 R C -1.273 174.792 176.300 -0.392 0.000 1.028 17 R CA -0.957 54.992 56.100 -0.251 0.000 0.883 17 R CB 0.140 30.245 30.300 -0.325 0.000 1.250 17 R HN 0.034 nan 8.270 nan 0.000 0.465 18 N N 0.485 118.988 118.700 -0.329 0.000 2.492 18 N HA 0.250 4.987 4.740 -0.005 0.000 0.262 18 N C -1.235 174.026 175.510 -0.415 0.000 1.202 18 N CA 0.525 53.470 53.050 -0.175 0.000 0.926 18 N CB 0.286 38.808 38.487 0.059 0.000 1.078 18 N HN 0.284 nan 8.380 nan 0.000 0.454 19 F N 0.156 120.214 119.950 0.181 0.000 2.574 19 F HA 0.335 4.859 4.527 -0.005 0.000 0.313 19 F C -0.197 175.707 175.800 0.173 0.000 1.130 19 F CA -0.842 57.252 58.000 0.156 0.000 0.936 19 F CB 1.449 40.571 39.000 0.203 0.000 1.219 19 F HN -0.011 nan 8.300 nan 0.000 0.445 20 V N 2.427 122.536 119.914 0.326 0.000 2.448 20 V HA 0.694 4.811 4.120 -0.005 0.000 0.295 20 V C -0.405 175.805 176.094 0.195 0.000 1.025 20 V CA -0.477 61.951 62.300 0.214 0.000 0.859 20 V CB 1.957 33.857 31.823 0.128 0.000 0.988 20 V HN 0.823 nan 8.190 nan 0.000 0.431 21 T N 5.563 120.227 114.554 0.183 0.000 2.876 21 T HA 0.643 4.990 4.350 -0.005 0.000 0.289 21 T C -0.931 173.813 174.700 0.073 0.000 1.014 21 T CA -0.411 61.779 62.100 0.149 0.000 0.986 21 T CB 1.845 70.859 68.868 0.244 0.000 1.021 21 T HN 0.449 nan 8.240 nan 0.000 0.458 22 L N 2.652 123.900 121.223 0.041 0.000 2.322 22 L HA 0.715 5.052 4.340 -0.005 0.000 0.281 22 L C -0.448 176.377 176.870 -0.075 0.000 1.014 22 L CA -0.363 54.465 54.840 -0.021 0.000 0.815 22 L CB 1.132 43.201 42.059 0.018 0.000 1.247 22 L HN 0.533 nan 8.230 nan 0.000 0.421 23 K N 5.473 125.715 120.400 -0.262 0.000 2.324 23 K HA 0.659 4.976 4.320 -0.005 0.000 0.253 23 K C -1.562 174.880 176.600 -0.264 0.000 0.932 23 K CA -0.560 55.541 56.287 -0.312 0.000 0.799 23 K CB 1.251 33.380 32.500 -0.619 0.000 1.154 23 K HN 0.704 nan 8.250 nan 0.000 0.425 24 I N 4.110 124.637 120.570 -0.072 0.000 2.498 24 I HA 0.323 4.490 4.170 -0.005 0.000 0.290 24 I C -0.927 175.227 176.117 0.063 0.000 1.032 24 I CA -1.234 60.064 61.300 -0.003 0.000 1.073 24 I CB 2.115 40.128 38.000 0.022 0.000 1.251 24 I HN 0.252 nan 8.210 nan 0.000 0.426 25 V N 3.965 123.929 119.914 0.084 0.000 2.540 25 V HA 0.422 4.539 4.120 -0.005 0.000 0.302 25 V C 0.335 176.475 176.094 0.076 0.000 1.035 25 V CA -0.629 61.741 62.300 0.117 0.000 0.873 25 V CB 1.893 33.804 31.823 0.147 0.000 0.992 25 V HN 0.873 nan 8.190 nan 0.000 0.428 26 T N 0.196 114.784 114.554 0.057 0.000 2.874 26 T HA 0.255 4.602 4.350 -0.005 0.000 0.281 26 T C 1.156 175.874 174.700 0.030 0.000 0.994 26 T CA -0.124 61.992 62.100 0.028 0.000 1.015 26 T CB 1.330 70.200 68.868 0.004 0.000 1.028 26 T HN 0.810 nan 8.240 nan 0.000 0.523 27 E N 1.148 121.358 120.200 0.016 0.000 2.209 27 E HA -0.191 4.156 4.350 -0.005 0.000 0.196 27 E C 1.739 178.347 176.600 0.013 0.000 0.993 27 E CA 1.812 58.221 56.400 0.015 0.000 0.819 27 E CB -0.726 28.977 29.700 0.006 0.000 0.745 27 E HN 0.736 nan 8.360 nan 0.000 0.477 28 S N -0.734 114.971 115.700 0.007 0.000 2.607 28 S HA 0.276 4.743 4.470 -0.005 0.000 0.224 28 S C 1.583 176.191 174.600 0.012 0.000 0.969 28 S CA 0.672 58.874 58.200 0.003 0.000 0.927 28 S CB -0.059 63.136 63.200 -0.009 0.000 0.772 28 S HN 0.615 nan 8.310 nan 0.000 0.533 29 G N 0.496 109.313 108.800 0.028 0.000 2.317 29 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.227 29 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.227 29 G C 0.323 175.263 174.900 0.065 0.000 1.042 29 G CA 0.033 45.163 45.100 0.049 0.000 0.623 29 G HN 0.645 nan 8.290 nan 0.000 0.509 30 T N 2.301 116.865 114.554 0.017 0.000 2.946 30 T HA 0.485 4.832 4.350 -0.005 0.000 0.311 30 T C 0.239 174.946 174.700 0.012 0.000 1.063 30 T CA 1.286 63.364 62.100 -0.036 0.000 1.139 30 T CB 0.594 69.420 68.868 -0.070 0.000 0.994 30 T HN 1.081 nan 8.240 nan 0.000 0.547 31 H N -0.775 118.290 119.070 -0.008 0.000 2.907 31 H HA 0.815 5.369 4.556 -0.005 0.000 0.361 31 H C -0.295 175.020 175.328 -0.022 0.000 1.194 31 H CA -1.131 54.913 56.048 -0.007 0.000 1.152 31 H CB 1.411 31.180 29.762 0.011 0.000 1.867 31 H HN 0.839 nan 8.280 nan 0.000 0.561 32 G N -0.003 108.900 108.800 0.171 0.000 2.696 32 G HA2 0.530 4.487 3.960 -0.005 0.000 0.295 32 G HA3 0.530 4.487 3.960 -0.005 0.000 0.295 32 G C -1.317 173.690 174.900 0.179 0.000 1.398 32 G CA -0.808 44.355 45.100 0.104 0.000 0.920 32 G HN 1.018 nan 8.290 nan 0.000 0.492 33 I N -1.345 119.360 120.570 0.226 0.000 2.828 33 I HA 0.990 5.157 4.170 -0.005 0.000 0.302 33 I C -0.044 176.234 176.117 0.268 0.000 1.101 33 I CA -1.345 60.087 61.300 0.219 0.000 1.031 33 I CB 2.689 40.830 38.000 0.234 0.000 1.231 33 I HN 0.817 nan 8.210 nan 0.000 0.427 34 G N 1.796 110.687 108.800 0.151 0.000 2.682 34 G HA2 0.386 4.343 3.960 -0.005 0.000 0.300 34 G HA3 0.386 4.343 3.960 -0.005 0.000 0.300 34 G C -2.057 172.869 174.900 0.044 0.000 1.391 34 G CA -0.433 44.729 45.100 0.103 0.000 0.990 34 G HN 0.741 nan 8.290 nan 0.000 0.501 35 D N 0.571 120.960 120.400 -0.018 0.000 2.389 35 D HA 0.491 5.128 4.640 -0.005 0.000 0.247 35 D C 0.712 177.030 176.300 0.030 0.000 1.128 35 D CA 0.298 54.280 54.000 -0.030 0.000 0.884 35 D CB 1.582 42.312 40.800 -0.116 0.000 1.194 35 D HN 0.515 nan 8.370 nan 0.000 0.441 36 A N 2.873 125.732 122.820 0.065 0.000 2.605 36 A HA 0.209 4.526 4.320 -0.005 0.000 0.292 36 A C 0.319 177.963 177.584 0.100 0.000 1.055 36 A CA -0.440 51.641 52.037 0.073 0.000 0.969 36 A CB -0.008 19.029 19.000 0.061 0.000 1.236 36 A HN 0.455 nan 8.150 nan 0.000 0.534 37 T N 1.251 115.891 114.554 0.143 0.000 2.752 37 T HA 0.374 4.721 4.350 -0.005 0.000 0.295 37 T C -0.482 174.336 174.700 0.197 0.000 0.923 37 T CA 0.373 62.579 62.100 0.177 0.000 1.112 37 T CB 0.780 69.805 68.868 0.262 0.000 0.884 37 T HN 0.265 nan 8.240 nan 0.000 0.525 38 L N 4.972 126.262 121.223 0.112 0.000 2.356 38 L HA 0.426 4.763 4.340 -0.005 0.000 0.264 38 L C -0.034 176.869 176.870 0.055 0.000 1.029 38 L CA -0.796 54.071 54.840 0.045 0.000 0.897 38 L CB 0.352 42.370 42.059 -0.069 0.000 1.256 38 L HN 0.490 nan 8.230 nan 0.000 0.444 39 N N 3.430 122.190 118.700 0.100 0.000 2.223 39 N HA 0.238 4.975 4.740 -0.005 0.000 0.271 39 N C 1.364 176.905 175.510 0.051 0.000 1.315 39 N CA 1.941 55.033 53.050 0.070 0.000 0.835 39 N CB 0.449 38.990 38.487 0.090 0.000 1.066 39 N HN 0.902 nan 8.380 nan 0.000 0.486 40 G N 3.296 112.124 108.800 0.048 0.000 2.199 40 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.254 40 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.254 40 G C 0.508 175.438 174.900 0.050 0.000 0.982 40 G CA 0.256 45.383 45.100 0.046 0.000 0.632 40 G HN 0.630 nan 8.290 nan 0.000 0.529 41 R N -0.416 120.112 120.500 0.047 0.000 2.548 41 R HA 0.258 4.595 4.340 -0.005 0.000 0.449 41 R C 1.189 177.510 176.300 0.035 0.000 0.928 41 R CA 0.398 56.520 56.100 0.037 0.000 1.107 41 R CB 0.091 30.398 30.300 0.010 0.000 1.557 41 R HN 0.395 nan 8.270 nan 0.000 0.584 42 E N 0.717 120.955 120.200 0.062 0.000 2.097 42 E HA -0.142 4.205 4.350 -0.005 0.000 0.196 42 E C 1.539 178.131 176.600 -0.014 0.000 1.000 42 E CA 1.475 57.903 56.400 0.048 0.000 0.804 42 E CB 0.022 29.788 29.700 0.110 0.000 0.740 42 E HN 0.060 nan 8.360 nan 0.000 0.454 43 M N -0.110 119.460 119.600 -0.050 0.000 2.374 43 M HA 0.033 4.510 4.480 -0.005 0.000 0.264 43 M C 2.114 178.406 176.300 -0.014 0.000 1.067 43 M CA 1.118 56.359 55.300 -0.098 0.000 1.103 43 M CB -1.012 31.515 32.600 -0.122 0.000 1.402 43 M HN 0.191 nan 8.290 nan 0.000 0.444 44 A N -0.203 122.629 122.820 0.019 0.000 1.898 44 A HA -0.051 4.266 4.320 -0.005 0.000 0.216 44 A C 2.426 180.066 177.584 0.092 0.000 1.181 44 A CA 1.516 53.587 52.037 0.056 0.000 0.620 44 A CB -0.760 18.267 19.000 0.044 0.000 0.819 44 A HN 0.279 nan 8.150 nan 0.000 0.442 45 V N -0.112 119.831 119.914 0.047 0.000 2.379 45 V HA -0.188 3.929 4.120 -0.005 0.000 0.245 45 V C 3.051 179.202 176.094 0.094 0.000 1.044 45 V CA 1.719 64.046 62.300 0.045 0.000 1.036 45 V CB -1.265 30.552 31.823 -0.009 0.000 0.664 45 V HN 0.598 nan 8.190 nan 0.000 0.453 46 A N 0.315 123.164 122.820 0.049 0.000 1.892 46 A HA -0.206 4.111 4.320 -0.005 0.000 0.218 46 A C 2.423 180.043 177.584 0.061 0.000 1.188 46 A CA 2.441 54.501 52.037 0.037 0.000 0.631 46 A CB -0.870 18.112 19.000 -0.031 0.000 0.822 46 A HN 0.583 nan 8.150 nan 0.000 0.447 47 A N -1.988 120.870 122.820 0.064 0.000 1.930 47 A HA -0.078 4.239 4.320 -0.005 0.000 0.217 47 A C 2.124 179.786 177.584 0.130 0.000 1.175 47 A CA 1.524 53.598 52.037 0.061 0.000 0.627 47 A CB -0.800 18.235 19.000 0.057 0.000 0.815 47 A HN 0.688 nan 8.150 nan 0.000 0.443 48 Y N 0.371 120.722 120.300 0.084 0.000 2.097 48 Y HA -0.244 4.303 4.550 -0.006 0.000 0.282 48 Y C 2.103 178.072 175.900 0.116 0.000 1.152 48 Y CA 2.108 60.302 58.100 0.156 0.000 1.136 48 Y CB -0.201 38.300 38.460 0.069 0.000 0.975 48 Y HN 0.247 nan 8.280 nan 0.000 0.498 49 L N -0.409 121.007 121.223 0.321 0.000 1.988 49 L HA -0.247 4.090 4.340 -0.005 0.000 0.207 49 L C 2.199 179.125 176.870 0.094 0.000 1.071 49 L CA 1.575 56.535 54.840 0.201 0.000 0.744 49 L CB -0.706 41.435 42.059 0.138 0.000 0.893 49 L HN 0.203 nan 8.230 nan 0.000 0.433 50 D N -0.052 120.380 120.400 0.054 0.000 2.108 50 D HA -0.188 4.449 4.640 -0.005 0.000 0.190 50 D C 2.129 178.378 176.300 -0.085 0.000 0.995 50 D CA 1.280 55.282 54.000 0.003 0.000 0.834 50 D CB -0.221 40.578 40.800 -0.002 0.000 0.967 50 D HN 0.246 nan 8.370 nan 0.000 0.446 51 E N -0.363 119.713 120.200 -0.207 0.000 2.347 51 E HA -0.093 4.254 4.350 -0.005 0.000 0.196 51 E C 1.406 177.540 176.600 -0.777 0.000 1.008 51 E CA 0.850 56.947 56.400 -0.504 0.000 0.852 51 E CB 0.103 29.389 29.700 -0.689 0.000 0.783 51 E HN 0.599 nan 8.360 nan 0.000 0.505 52 H N -2.034 116.987 119.070 -0.082 0.000 2.627 52 H HA 0.175 4.728 4.556 -0.005 0.000 0.211 52 H C 2.080 177.366 175.328 -0.070 0.000 0.873 52 H CA 0.252 56.224 56.048 -0.127 0.000 0.969 52 H CB 0.359 29.940 29.762 -0.303 0.000 1.328 52 H HN -0.088 nan 8.280 nan 0.000 0.423 53 V N 1.401 121.370 119.914 0.092 0.000 2.346 53 V HA -0.131 3.986 4.120 -0.005 0.000 0.244 53 V C 2.661 178.810 176.094 0.093 0.000 1.037 53 V CA 1.201 63.566 62.300 0.107 0.000 1.029 53 V CB -0.412 31.513 31.823 0.169 0.000 0.663 53 V HN 0.060 nan 8.190 nan 0.000 0.454 54 V N 0.623 120.583 119.914 0.077 0.000 2.252 54 V HA -0.207 3.910 4.120 -0.005 0.000 0.249 54 V C 0.176 176.307 176.094 0.062 0.000 1.056 54 V CA 2.763 65.105 62.300 0.070 0.000 1.022 54 V CB -2.061 29.802 31.823 0.067 0.000 0.641 54 V HN 0.499 nan 8.190 nan 0.000 0.445 55 P HA -0.180 nan 4.420 nan 0.000 0.216 55 P C 1.564 178.900 177.300 0.060 0.000 1.153 55 P CA 2.108 65.231 63.100 0.039 0.000 0.858 55 P CB -0.169 31.542 31.700 0.018 0.000 0.789 56 A N -1.317 121.557 122.820 0.090 0.000 2.119 56 A HA -0.069 4.248 4.320 -0.005 0.000 0.217 56 A C 2.096 179.758 177.584 0.129 0.000 1.153 56 A CA 0.974 53.096 52.037 0.142 0.000 0.692 56 A CB -1.407 17.731 19.000 0.230 0.000 0.799 56 A HN 0.139 nan 8.150 nan 0.000 0.458 57 L N 0.182 121.466 121.223 0.102 0.000 2.179 57 L HA 0.019 4.356 4.340 -0.005 0.000 0.208 57 L C 0.151 177.044 176.870 0.039 0.000 1.096 57 L CA -0.111 54.773 54.840 0.074 0.000 0.779 57 L CB -0.295 41.808 42.059 0.074 0.000 0.922 57 L HN 0.226 nan 8.230 nan 0.000 0.443 58 I N 1.277 121.872 120.570 0.041 0.000 2.742 58 I HA -0.028 4.139 4.170 -0.005 0.000 0.287 58 I C 1.496 177.619 176.117 0.009 0.000 1.186 58 I CA 1.298 62.615 61.300 0.028 0.000 1.417 58 I CB -0.552 37.467 38.000 0.031 0.000 1.377 58 I HN 0.420 nan 8.210 nan 0.000 0.556 59 G N 6.362 115.163 108.800 0.001 0.000 2.241 59 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.244 59 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.244 59 G C 0.674 175.556 174.900 -0.030 0.000 0.998 59 G CA -0.306 44.786 45.100 -0.013 0.000 0.621 59 G HN 0.557 nan 8.290 nan 0.000 0.519 60 R N 0.823 121.300 120.500 -0.038 0.000 2.615 60 R HA 0.406 4.743 4.340 -0.005 0.000 0.270 60 R C -0.420 175.850 176.300 -0.051 0.000 1.081 60 R CA -0.193 55.869 56.100 -0.063 0.000 1.154 60 R CB 0.430 30.681 30.300 -0.082 0.000 1.063 60 R HN 0.212 nan 8.270 nan 0.000 0.519 61 D N 0.950 121.313 120.400 -0.062 0.000 2.325 61 D HA 0.090 4.726 4.640 -0.005 0.000 0.251 61 D C 0.538 176.800 176.300 -0.063 0.000 1.196 61 D CA -0.047 53.918 54.000 -0.057 0.000 0.866 61 D CB 1.381 42.145 40.800 -0.061 0.000 1.101 61 D HN 0.551 nan 8.370 nan 0.000 0.476 62 A N 3.222 126.008 122.820 -0.058 0.000 2.172 62 A HA 0.053 4.370 4.320 -0.005 0.000 0.216 62 A C 1.900 179.418 177.584 -0.110 0.000 1.154 62 A CA 1.191 53.188 52.037 -0.068 0.000 0.701 62 A CB -0.284 18.684 19.000 -0.053 0.000 0.789 62 A HN 0.622 nan 8.150 nan 0.000 0.465 63 G N -0.713 108.021 108.800 -0.110 0.000 2.712 63 G HA2 0.019 3.976 3.960 -0.005 0.000 0.212 63 G HA3 0.019 3.976 3.960 -0.005 0.000 0.212 63 G C 0.944 175.745 174.900 -0.164 0.000 1.142 63 G CA -0.338 44.674 45.100 -0.147 0.000 0.789 63 G HN 0.512 nan 8.290 nan 0.000 0.535 64 R N 0.932 121.357 120.500 -0.124 0.000 3.657 64 R HA 0.346 4.682 4.340 -0.005 0.000 0.220 64 R C 0.929 177.169 176.300 -0.100 0.000 1.548 64 R CA -0.343 55.695 56.100 -0.102 0.000 1.465 64 R CB 0.110 30.368 30.300 -0.069 0.000 1.330 64 R HN 0.299 nan 8.270 nan 0.000 0.707 65 I N 0.508 120.964 120.570 -0.190 0.000 2.113 65 I HA -0.296 3.871 4.170 -0.005 0.000 0.238 65 I C 2.393 178.510 176.117 0.000 0.000 1.070 65 I CA 1.302 62.483 61.300 -0.198 0.000 1.332 65 I CB -0.117 37.533 38.000 -0.584 0.000 1.044 65 I HN 0.371 nan 8.210 nan 0.000 0.402 66 E N 1.499 121.696 120.200 -0.006 0.000 2.070 66 E HA -0.313 4.034 4.350 -0.005 0.000 0.197 66 E C 1.678 178.366 176.600 0.147 0.000 1.004 66 E CA 2.135 58.581 56.400 0.077 0.000 0.805 66 E CB -0.263 29.454 29.700 0.029 0.000 0.744 66 E HN 0.442 nan 8.360 nan 0.000 0.451 67 D N -1.641 118.811 120.400 0.087 0.000 2.144 67 D HA -0.119 4.518 4.640 -0.005 0.000 0.199 67 D C 1.662 178.056 176.300 0.157 0.000 0.984 67 D CA 1.892 55.952 54.000 0.100 0.000 0.834 67 D CB -0.151 40.666 40.800 0.028 0.000 0.955 67 D HN 0.216 nan 8.370 nan 0.000 0.465 68 T N -0.954 113.685 114.554 0.141 0.000 2.777 68 T HA -0.122 4.224 4.350 -0.005 0.000 0.266 68 T C 1.319 176.171 174.700 0.253 0.000 1.040 68 T CA 1.009 63.222 62.100 0.188 0.000 1.141 68 T CB -0.585 68.353 68.868 0.116 0.000 0.868 68 T HN 0.372 nan 8.240 nan 0.000 0.444 69 W N 2.104 123.455 121.300 0.085 0.000 2.332 69 W HA -0.200 4.457 4.660 -0.006 0.000 0.321 69 W C 2.480 179.048 176.519 0.081 0.000 1.219 69 W CA 1.207 58.601 57.345 0.082 0.000 1.277 69 W CB -0.154 29.346 29.460 0.066 0.000 1.161 69 W HN 0.104 nan 8.180 nan 0.000 0.476 70 Q N -0.728 119.380 119.800 0.513 0.000 2.096 70 Q HA -0.286 4.051 4.340 -0.005 0.000 0.204 70 Q C 1.931 178.017 176.000 0.143 0.000 0.982 70 Q CA 2.045 58.064 55.803 0.360 0.000 0.850 70 Q CB -1.596 27.311 28.738 0.281 0.000 0.901 70 Q HN 0.590 nan 8.270 nan 0.000 0.422 71 Y N 1.298 121.610 120.300 0.021 0.000 2.128 71 Y HA -0.189 4.359 4.550 -0.004 0.000 0.284 71 Y C 2.052 177.879 175.900 -0.122 0.000 1.154 71 Y CA 1.369 59.435 58.100 -0.056 0.000 1.149 71 Y CB -0.405 38.041 38.460 -0.022 0.000 0.976 71 Y HN 0.007 nan 8.280 nan 0.000 0.505 72 L N -1.420 119.662 121.223 -0.235 0.000 2.156 72 L HA -0.195 4.142 4.340 -0.005 0.000 0.208 72 L C 2.230 178.885 176.870 -0.357 0.000 1.095 72 L CA 1.248 55.878 54.840 -0.351 0.000 0.770 72 L CB -0.791 41.153 42.059 -0.192 0.000 0.914 72 L HN 0.256 nan 8.230 nan 0.000 0.439 73 Y N 1.179 121.165 120.300 -0.523 0.000 2.181 73 Y HA -0.272 4.275 4.550 -0.005 0.000 0.288 73 Y C 2.676 178.197 175.900 -0.632 0.000 1.146 73 Y CA 1.516 59.278 58.100 -0.563 0.000 1.164 73 Y CB -0.106 38.024 38.460 -0.550 0.000 0.982 73 Y HN -0.043 nan 8.280 nan 0.000 0.515 74 R N -0.139 119.902 120.500 -0.765 0.000 2.081 74 R HA -0.073 4.264 4.340 -0.005 0.000 0.235 74 R C 2.637 178.437 176.300 -0.834 0.000 1.131 74 R CA 1.345 56.695 56.100 -1.251 0.000 0.960 74 R CB -1.352 28.389 30.300 -0.931 0.000 0.856 74 R HN 0.489 nan 8.270 nan 0.000 0.436 75 G N -0.304 108.133 108.800 -0.606 0.000 2.450 75 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.220 75 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.220 75 G C 1.210 175.992 174.900 -0.196 0.000 1.130 75 G CA 0.787 45.634 45.100 -0.423 0.000 0.760 75 G HN 0.443 nan 8.290 nan 0.000 0.557 76 A N -0.801 121.896 122.820 -0.204 0.000 2.259 76 A HA 0.417 4.734 4.320 -0.005 0.000 0.208 76 A C 0.523 178.179 177.584 0.120 0.000 1.201 76 A CA -0.079 51.947 52.037 -0.018 0.000 0.824 76 A CB -0.520 18.415 19.000 -0.110 0.000 0.838 76 A HN 0.566 nan 8.150 nan 0.000 0.485 77 Y N -2.805 117.405 120.300 -0.151 0.000 3.305 77 Y HA -0.270 4.277 4.550 -0.004 0.000 0.209 77 Y C 0.485 176.517 175.900 0.219 0.000 1.354 77 Y CA 0.652 58.831 58.100 0.131 0.000 1.392 77 Y CB -2.742 35.766 38.460 0.081 0.000 1.446 77 Y HN 0.598 nan 8.280 nan 0.000 0.553 78 W N -1.437 119.636 121.300 -0.377 0.000 5.271 78 W HA -0.312 4.345 4.660 -0.005 0.000 0.364 78 W C 0.425 176.655 176.519 -0.482 0.000 1.342 78 W CA 1.059 58.028 57.345 -0.627 0.000 0.899 78 W CB -0.873 28.477 29.460 -0.184 0.000 2.450 78 W HN 0.128 nan 8.180 nan 0.000 1.508 79 R N 0.928 121.288 120.500 -0.235 0.000 2.474 79 R HA 0.441 4.778 4.340 -0.005 0.000 0.295 79 R C 0.612 176.905 176.300 -0.011 0.000 0.980 79 R CA -0.847 55.224 56.100 -0.048 0.000 0.934 79 R CB 0.963 31.270 30.300 0.011 0.000 1.101 79 R HN 0.198 nan 8.270 nan 0.000 0.469 80 R N 0.022 120.585 120.500 0.105 0.000 2.294 80 R HA 0.784 5.121 4.340 -0.005 0.000 0.319 80 R C -0.170 176.174 176.300 0.073 0.000 0.984 80 R CA -0.814 55.376 56.100 0.151 0.000 0.861 80 R CB 1.415 31.842 30.300 0.213 0.000 1.104 80 R HN 0.647 nan 8.270 nan 0.000 0.451 81 G N 2.533 111.359 108.800 0.043 0.000 2.703 81 G HA2 0.326 4.283 3.960 -0.005 0.000 0.294 81 G HA3 0.326 4.283 3.960 -0.005 0.000 0.294 81 G C -2.430 172.452 174.900 -0.030 0.000 1.451 81 G CA -1.304 43.799 45.100 0.006 0.000 0.869 81 G HN 0.348 nan 8.290 nan 0.000 0.516 82 P HA -0.136 nan 4.420 nan 0.000 0.216 82 P C 1.878 179.083 177.300 -0.158 0.000 1.153 82 P CA 1.245 64.280 63.100 -0.109 0.000 0.858 82 P CB 0.293 31.922 31.700 -0.117 0.000 0.789 83 V N 0.327 120.151 119.914 -0.149 0.000 2.283 83 V HA -0.177 3.940 4.120 -0.005 0.000 0.243 83 V C 2.750 178.596 176.094 -0.413 0.000 1.039 83 V CA 2.631 64.801 62.300 -0.217 0.000 1.016 83 V CB -2.000 29.743 31.823 -0.132 0.000 0.650 83 V HN 0.161 nan 8.190 nan 0.000 0.449 84 T N 0.360 114.690 114.554 -0.373 0.000 2.635 84 T HA -0.220 4.127 4.350 -0.005 0.000 0.267 84 T C 1.905 176.406 174.700 -0.332 0.000 1.040 84 T CA 1.792 63.617 62.100 -0.458 0.000 1.156 84 T CB -0.324 68.448 68.868 -0.159 0.000 0.863 84 T HN 0.191 nan 8.240 nan 0.000 0.430 85 M N 1.129 120.634 119.600 -0.158 0.000 2.394 85 M HA 0.025 4.502 4.480 -0.005 0.000 0.264 85 M C 2.406 178.672 176.300 -0.057 0.000 1.073 85 M CA 1.115 56.375 55.300 -0.066 0.000 1.111 85 M CB -1.715 30.915 32.600 0.050 0.000 1.401 85 M HN 0.226 nan 8.290 nan 0.000 0.448 86 T N 1.232 115.728 114.554 -0.096 0.000 2.812 86 T HA 0.012 4.358 4.350 -0.005 0.000 0.264 86 T C 2.000 176.660 174.700 -0.066 0.000 1.042 86 T CA 1.480 63.559 62.100 -0.035 0.000 1.140 86 T CB -0.189 68.648 68.868 -0.052 0.000 0.870 86 T HN 0.460 nan 8.240 nan 0.000 0.445 87 A N 1.413 124.122 122.820 -0.185 0.000 1.877 87 A HA -0.033 4.284 4.320 -0.005 0.000 0.216 87 A C 2.279 179.818 177.584 -0.075 0.000 1.186 87 A CA 1.268 53.216 52.037 -0.148 0.000 0.620 87 A CB -0.827 17.972 19.000 -0.335 0.000 0.822 87 A HN 0.513 nan 8.150 nan 0.000 0.443 88 I N -0.323 120.169 120.570 -0.130 0.000 2.286 88 I HA -0.276 3.891 4.170 -0.005 0.000 0.248 88 I C 2.927 179.037 176.117 -0.010 0.000 1.115 88 I CA 1.011 62.230 61.300 -0.134 0.000 1.392 88 I CB -0.351 37.447 38.000 -0.336 0.000 1.065 88 I HN 0.380 nan 8.210 nan 0.000 0.418 89 A N 0.768 123.612 122.820 0.040 0.000 1.930 89 A HA -0.114 4.203 4.320 -0.005 0.000 0.217 89 A C 2.558 180.209 177.584 0.111 0.000 1.175 89 A CA 1.674 53.785 52.037 0.122 0.000 0.627 89 A CB -0.669 18.391 19.000 0.100 0.000 0.815 89 A HN 0.422 nan 8.150 nan 0.000 0.443 90 A N -0.430 122.433 122.820 0.071 0.000 1.877 90 A HA -0.019 4.298 4.320 -0.005 0.000 0.216 90 A C 2.234 179.876 177.584 0.097 0.000 1.186 90 A CA 1.835 53.916 52.037 0.074 0.000 0.620 90 A CB -1.022 18.010 19.000 0.054 0.000 0.822 90 A HN 0.386 nan 8.150 nan 0.000 0.443 91 V N 0.456 120.423 119.914 0.088 0.000 2.287 91 V HA -0.294 3.822 4.120 -0.005 0.000 0.248 91 V C 2.339 178.517 176.094 0.141 0.000 1.053 91 V CA 2.594 64.951 62.300 0.095 0.000 1.027 91 V CB -0.909 30.960 31.823 0.077 0.000 0.646 91 V HN 0.727 nan 8.190 nan 0.000 0.447 92 D N -0.828 119.693 120.400 0.202 0.000 2.123 92 D HA -0.215 4.422 4.640 -0.005 0.000 0.196 92 D C 2.189 178.723 176.300 0.388 0.000 0.992 92 D CA 1.549 55.746 54.000 0.328 0.000 0.833 92 D CB -0.109 40.977 40.800 0.477 0.000 0.954 92 D HN 0.327 nan 8.370 nan 0.000 0.455 93 M N -0.350 119.430 119.600 0.299 0.000 2.175 93 M HA -0.093 4.384 4.480 -0.005 0.000 0.264 93 M C 2.182 178.672 176.300 0.316 0.000 1.063 93 M CA 1.345 56.830 55.300 0.309 0.000 1.119 93 M CB -0.053 32.652 32.600 0.176 0.000 1.377 93 M HN 0.147 nan 8.290 nan 0.000 0.415 94 A N 0.376 123.327 122.820 0.218 0.000 1.877 94 A HA -0.137 4.180 4.320 -0.005 0.000 0.216 94 A C 1.990 179.635 177.584 0.101 0.000 1.186 94 A CA 1.310 53.444 52.037 0.162 0.000 0.620 94 A CB -0.918 18.146 19.000 0.106 0.000 0.822 94 A HN 0.473 nan 8.150 nan 0.000 0.443 95 L N -2.734 118.529 121.223 0.067 0.000 2.083 95 L HA -0.210 4.127 4.340 -0.005 0.000 0.209 95 L C 2.588 179.389 176.870 -0.114 0.000 1.083 95 L CA 1.273 56.078 54.840 -0.059 0.000 0.752 95 L CB -0.537 41.444 42.059 -0.130 0.000 0.899 95 L HN 0.601 nan 8.230 nan 0.000 0.433 96 W N 0.551 121.876 121.300 0.042 0.000 2.402 96 W HA -0.195 4.463 4.660 -0.005 0.000 0.286 96 W C 2.382 178.883 176.519 -0.031 0.000 1.221 96 W CA 1.085 58.439 57.345 0.015 0.000 1.257 96 W CB -0.169 29.323 29.460 0.053 0.000 1.120 96 W HN 0.214 nan 8.180 nan 0.000 0.551 97 D N 0.406 120.907 120.400 0.169 0.000 2.084 97 D HA -0.191 4.446 4.640 -0.005 0.000 0.194 97 D C 1.939 178.173 176.300 -0.110 0.000 0.990 97 D CA 1.663 55.609 54.000 -0.089 0.000 0.826 97 D CB -0.423 40.238 40.800 -0.231 0.000 0.971 97 D HN 0.075 nan 8.370 nan 0.000 0.453 98 I N 0.069 120.590 120.570 -0.081 0.000 2.208 98 I HA -0.279 3.887 4.170 -0.005 0.000 0.245 98 I C 2.479 178.536 176.117 -0.099 0.000 1.097 98 I CA 1.223 62.463 61.300 -0.100 0.000 1.363 98 I CB -0.267 37.686 38.000 -0.080 0.000 1.051 98 I HN 0.053 nan 8.210 nan 0.000 0.413 99 K N 1.245 121.586 120.400 -0.100 0.000 2.026 99 K HA -0.180 4.137 4.320 -0.005 0.000 0.208 99 K C 2.175 178.741 176.600 -0.056 0.000 1.048 99 K CA 1.593 57.816 56.287 -0.106 0.000 0.929 99 K CB -0.181 32.203 32.500 -0.192 0.000 0.713 99 K HN 0.282 nan 8.250 nan 0.000 0.439 100 A N 1.133 123.942 122.820 -0.018 0.000 1.902 100 A HA -0.186 4.131 4.320 -0.005 0.000 0.217 100 A C 1.922 179.457 177.584 -0.081 0.000 1.181 100 A CA 1.774 53.784 52.037 -0.044 0.000 0.623 100 A CB -0.412 18.551 19.000 -0.061 0.000 0.818 100 A HN 0.331 nan 8.150 nan 0.000 0.443 101 K N -0.382 119.959 120.400 -0.098 0.000 2.002 101 K HA -0.082 4.235 4.320 -0.005 0.000 0.209 101 K C 2.314 178.863 176.600 -0.084 0.000 1.048 101 K CA 1.206 57.431 56.287 -0.103 0.000 0.930 101 K CB -0.384 32.034 32.500 -0.137 0.000 0.714 101 K HN 0.421 nan 8.250 nan 0.000 0.438 102 A N 1.244 124.014 122.820 -0.082 0.000 1.986 102 A HA -0.156 4.161 4.320 -0.005 0.000 0.220 102 A C 2.188 179.735 177.584 -0.061 0.000 1.171 102 A CA 1.985 53.980 52.037 -0.070 0.000 0.640 102 A CB -0.564 18.392 19.000 -0.073 0.000 0.811 102 A HN 0.379 nan 8.150 nan 0.000 0.451 103 A N -1.857 120.925 122.820 -0.063 0.000 2.218 103 A HA 0.420 4.737 4.320 -0.005 0.000 0.209 103 A C 1.772 179.320 177.584 -0.060 0.000 1.168 103 A CA 1.130 53.132 52.037 -0.058 0.000 0.804 103 A CB -0.892 18.074 19.000 -0.057 0.000 0.834 103 A HN 1.903 nan 8.150 nan 0.000 0.482 104 G N -0.285 108.478 108.800 -0.063 0.000 2.221 104 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.265 104 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.265 104 G C 0.031 174.891 174.900 -0.067 0.000 1.041 104 G CA 0.865 45.931 45.100 -0.058 0.000 0.807 104 G HN 1.172 nan 8.290 nan 0.000 0.502 105 M N -2.163 117.383 119.600 -0.091 0.000 2.575 105 M HA 0.728 5.205 4.480 -0.005 0.000 0.284 105 M C -2.977 173.223 176.300 -0.167 0.000 1.253 105 M CA -2.659 52.564 55.300 -0.129 0.000 0.861 105 M CB 2.274 34.781 32.600 -0.155 0.000 1.733 105 M HN -0.096 nan 8.290 nan 0.000 0.462 106 P HA 0.049 nan 4.420 nan 0.000 0.271 106 P C 0.548 177.597 177.300 -0.419 0.000 1.218 106 P CA -0.383 62.579 63.100 -0.230 0.000 0.780 106 P CB 1.101 32.774 31.700 -0.045 0.000 0.901 107 L N 4.342 125.222 121.223 -0.572 0.000 2.064 107 L HA -0.257 4.080 4.340 -0.005 0.000 0.216 107 L C 2.546 179.260 176.870 -0.261 0.000 1.077 107 L CA 2.139 56.719 54.840 -0.434 0.000 0.766 107 L CB -1.996 39.784 42.059 -0.465 0.000 0.890 107 L HN 0.487 nan 8.230 nan 0.000 0.435 108 Y N -1.688 118.553 120.300 -0.099 0.000 2.315 108 Y HA -0.181 4.367 4.550 -0.004 0.000 0.288 108 Y C 2.212 178.107 175.900 -0.008 0.000 1.154 108 Y CA 1.349 59.497 58.100 0.080 0.000 1.229 108 Y CB -1.041 37.588 38.460 0.283 0.000 0.980 108 Y HN 0.269 nan 8.280 nan 0.000 0.540 109 Q N 0.339 119.770 119.800 -0.614 0.000 2.123 109 Q HA -0.087 4.249 4.340 -0.005 0.000 0.199 109 Q C 2.300 178.163 176.000 -0.228 0.000 0.966 109 Q CA 1.193 56.743 55.803 -0.422 0.000 0.845 109 Q CB -0.432 28.006 28.738 -0.500 0.000 0.907 109 Q HN 0.574 nan 8.270 nan 0.000 0.439 110 L N 0.487 121.575 121.223 -0.223 0.000 2.141 110 L HA -0.088 4.249 4.340 -0.005 0.000 0.209 110 L C 1.973 178.703 176.870 -0.233 0.000 1.094 110 L CA 1.250 56.005 54.840 -0.142 0.000 0.763 110 L CB -0.319 41.717 42.059 -0.037 0.000 0.908 110 L HN 0.129 nan 8.230 nan 0.000 0.437 111 L N -1.479 119.499 121.223 -0.408 0.000 2.478 111 L HA 0.192 4.529 4.340 -0.005 0.000 0.223 111 L C 1.467 177.768 176.870 -0.948 0.000 1.140 111 L CA 0.760 55.102 54.840 -0.831 0.000 0.842 111 L CB -0.397 40.976 42.059 -1.142 0.000 0.953 111 L HN 0.498 nan 8.230 nan 0.000 0.452 112 G N -1.333 107.209 108.800 -0.430 0.000 2.559 112 G HA2 0.183 4.140 3.960 -0.005 0.000 0.202 112 G HA3 0.183 4.140 3.960 -0.005 0.000 0.202 112 G C 0.465 175.447 174.900 0.138 0.000 0.992 112 G CA -0.323 44.698 45.100 -0.132 0.000 0.764 112 G HN 0.627 nan 8.290 nan 0.000 0.525 113 G N -0.331 108.559 108.800 0.151 0.000 2.710 113 G HA2 0.137 4.094 3.960 -0.005 0.000 0.668 113 G HA3 0.137 4.094 3.960 -0.005 0.000 0.668 113 G C -0.246 174.915 174.900 0.436 0.000 1.320 113 G CA 0.080 45.349 45.100 0.283 0.000 0.860 113 G HN 0.894 nan 8.290 nan 0.000 0.538 114 K N -0.090 120.535 120.400 0.374 0.000 2.368 114 K HA 0.518 4.835 4.320 -0.005 0.000 0.282 114 K C 1.013 177.655 176.600 0.071 0.000 1.035 114 K CA 0.367 56.745 56.287 0.151 0.000 0.973 114 K CB 0.318 32.849 32.500 0.052 0.000 0.957 114 K HN 0.388 nan 8.250 nan 0.000 0.474 115 S N 3.656 119.350 115.700 -0.011 0.000 2.506 115 S HA 0.080 4.547 4.470 -0.005 0.000 0.219 115 S C -0.372 174.184 174.600 -0.074 0.000 1.031 115 S CA -0.235 57.931 58.200 -0.056 0.000 0.911 115 S CB 0.234 63.347 63.200 -0.144 0.000 0.812 115 S HN 0.753 nan 8.310 nan 0.000 0.497 116 R N 0.010 120.444 120.500 -0.110 0.000 2.680 116 R HA 0.543 4.880 4.340 -0.005 0.000 0.269 116 R C -0.432 175.779 176.300 -0.148 0.000 1.026 116 R CA -0.638 55.393 56.100 -0.115 0.000 0.889 116 R CB 0.886 31.106 30.300 -0.135 0.000 1.241 116 R HN -0.226 nan 8.270 nan 0.000 0.463 117 E N 0.760 120.885 120.200 -0.124 0.000 2.076 117 E HA -0.007 4.340 4.350 -0.005 0.000 0.190 117 E C -0.091 176.416 176.600 -0.155 0.000 0.979 117 E CA 1.379 57.699 56.400 -0.134 0.000 0.807 117 E CB 0.321 29.958 29.700 -0.105 0.000 0.761 117 E HN 0.539 nan 8.360 nan 0.000 0.454 118 R N -1.203 119.208 120.500 -0.148 0.000 2.808 118 R HA 0.565 4.902 4.340 -0.005 0.000 0.272 118 R C -1.013 175.232 176.300 -0.091 0.000 0.995 118 R CA -0.939 55.090 56.100 -0.119 0.000 0.917 118 R CB 1.457 31.666 30.300 -0.152 0.000 1.217 118 R HN -0.080 nan 8.270 nan 0.000 0.471 119 V N -0.249 119.636 119.914 -0.048 0.000 2.357 119 V HA 0.412 4.529 4.120 -0.005 0.000 0.284 119 V C 0.318 176.498 176.094 0.143 0.000 1.018 119 V CA -0.952 61.267 62.300 -0.135 0.000 0.841 119 V CB 1.262 32.904 31.823 -0.301 0.000 0.991 119 V HN 0.918 nan 8.190 nan 0.000 0.437 120 M N 5.233 125.006 119.600 0.289 0.000 2.249 120 M HA 0.297 4.774 4.480 -0.005 0.000 0.340 120 M C 0.108 176.454 176.300 0.077 0.000 1.166 120 M CA 1.058 56.362 55.300 0.006 0.000 1.115 120 M CB 0.555 33.224 32.600 0.116 0.000 1.606 120 M HN 0.962 nan 8.290 nan 0.000 0.448 121 T N 3.572 118.055 114.554 -0.118 0.000 2.910 121 T HA 0.685 5.032 4.350 -0.005 0.000 0.287 121 T C -1.676 173.089 174.700 0.109 0.000 1.050 121 T CA -0.377 61.742 62.100 0.032 0.000 1.011 121 T CB 1.287 70.176 68.868 0.034 0.000 1.195 121 T HN 0.600 nan 8.240 nan 0.000 0.540 122 Y N -0.902 119.424 120.300 0.045 0.000 2.492 122 Y HA 0.848 5.395 4.550 -0.005 0.000 0.346 122 Y C -0.784 175.024 175.900 -0.153 0.000 0.997 122 Y CA -1.730 56.308 58.100 -0.103 0.000 1.025 122 Y CB 0.739 38.984 38.460 -0.358 0.000 1.263 122 Y HN 0.747 nan 8.280 nan 0.000 0.454 123 A N 2.058 124.685 122.820 -0.321 0.000 2.294 123 A HA 0.634 4.951 4.320 -0.005 0.000 0.330 123 A C -1.459 175.918 177.584 -0.345 0.000 1.133 123 A CA -0.844 50.775 52.037 -0.697 0.000 0.836 123 A CB 0.261 18.212 19.000 -1.749 0.000 1.190 123 A HN 0.879 nan 8.150 nan 0.000 0.492 124 H N -0.462 118.314 119.070 -0.490 0.000 2.668 124 H HA 0.390 4.943 4.556 -0.005 0.000 0.303 124 H C -0.681 174.465 175.328 -0.304 0.000 1.074 124 H CA -0.377 55.518 56.048 -0.254 0.000 1.406 124 H CB 0.758 30.435 29.762 -0.142 0.000 1.442 124 H HN 0.528 nan 8.280 nan 0.000 0.482 125 C N 4.190 123.424 119.300 -0.110 0.000 2.437 125 C HA 0.418 4.875 4.460 -0.005 0.000 0.307 125 C C 0.282 175.292 174.990 0.032 0.000 1.093 125 C CA -0.831 58.170 59.018 -0.028 0.000 1.463 125 C CB -1.092 26.615 27.740 -0.055 0.000 1.926 125 C HN 0.942 nan 8.230 nan 0.000 0.420 126 T N 0.120 114.714 114.554 0.067 0.000 2.930 126 T HA 0.956 5.303 4.350 -0.005 0.000 0.290 126 T C -0.178 174.563 174.700 0.068 0.000 1.052 126 T CA -0.337 61.808 62.100 0.075 0.000 1.017 126 T CB 2.256 71.176 68.868 0.086 0.000 1.137 126 T HN 0.960 nan 8.240 nan 0.000 0.511 127 G N -0.472 108.366 108.800 0.063 0.000 2.576 127 G HA2 0.394 4.351 3.960 -0.005 0.000 0.290 127 G HA3 0.394 4.351 3.960 -0.005 0.000 0.290 127 G C -0.148 174.778 174.900 0.044 0.000 1.442 127 G CA -0.465 44.665 45.100 0.051 0.000 0.792 127 G HN 0.797 nan 8.290 nan 0.000 0.491 128 Q N -1.111 118.707 119.800 0.029 0.000 2.187 128 Q HA 0.095 4.432 4.340 -0.005 0.000 0.199 128 Q C 1.306 177.316 176.000 0.017 0.000 0.957 128 Q CA 1.640 57.453 55.803 0.016 0.000 0.857 128 Q CB 0.108 28.848 28.738 0.005 0.000 0.929 128 Q HN 0.740 nan 8.270 nan 0.000 0.453 129 T N -4.119 110.453 114.554 0.030 0.000 2.930 129 T HA 0.364 4.711 4.350 -0.005 0.000 0.290 129 T C 1.038 175.773 174.700 0.058 0.000 1.052 129 T CA -0.791 61.333 62.100 0.040 0.000 1.017 129 T CB 0.816 69.698 68.868 0.025 0.000 1.137 129 T HN 0.114 nan 8.240 nan 0.000 0.511 130 I N 0.360 120.974 120.570 0.073 0.000 2.248 130 I HA -0.152 4.015 4.170 -0.005 0.000 0.248 130 I C 2.696 178.828 176.117 0.027 0.000 1.107 130 I CA 1.723 63.041 61.300 0.030 0.000 1.373 130 I CB -0.265 37.721 38.000 -0.023 0.000 1.055 130 I HN 0.783 nan 8.210 nan 0.000 0.418 131 E N 1.318 121.533 120.200 0.026 0.000 2.072 131 E HA -0.219 4.128 4.350 -0.005 0.000 0.191 131 E C 1.699 178.324 176.600 0.043 0.000 0.985 131 E CA 1.568 57.983 56.400 0.026 0.000 0.801 131 E CB -0.141 29.568 29.700 0.014 0.000 0.750 131 E HN 0.375 nan 8.360 nan 0.000 0.452 132 D N -0.130 120.294 120.400 0.041 0.000 2.092 132 D HA -0.199 4.438 4.640 -0.005 0.000 0.193 132 D C 2.111 178.448 176.300 0.062 0.000 0.994 132 D CA 1.447 55.475 54.000 0.045 0.000 0.828 132 D CB -0.899 39.923 40.800 0.038 0.000 0.963 132 D HN 0.329 nan 8.370 nan 0.000 0.450 133 C N 1.121 120.459 119.300 0.064 0.000 2.398 133 C HA -0.157 4.300 4.460 -0.005 0.000 0.276 133 C C 2.895 177.947 174.990 0.103 0.000 1.222 133 C CA 0.570 59.632 59.018 0.074 0.000 1.746 133 C CB -1.309 26.468 27.740 0.061 0.000 2.039 133 C HN 0.312 nan 8.230 nan 0.000 0.470 134 L N 0.738 122.040 121.223 0.132 0.000 2.191 134 L HA -0.009 4.328 4.340 -0.005 0.000 0.212 134 L C 2.799 179.829 176.870 0.265 0.000 1.103 134 L CA 1.500 56.494 54.840 0.257 0.000 0.769 134 L CB -1.108 41.069 42.059 0.198 0.000 0.908 134 L HN 0.629 nan 8.230 nan 0.000 0.438 135 G N -0.588 108.302 108.800 0.150 0.000 2.404 135 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.215 135 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.215 135 G C 1.473 176.437 174.900 0.107 0.000 1.174 135 G CA 0.157 45.330 45.100 0.121 0.000 0.780 135 G HN 0.216 nan 8.290 nan 0.000 0.537 136 E N 0.488 120.747 120.200 0.097 0.000 2.077 136 E HA -0.096 4.251 4.350 -0.005 0.000 0.193 136 E C 2.882 179.571 176.600 0.148 0.000 0.989 136 E CA 0.767 57.237 56.400 0.116 0.000 0.800 136 E CB -0.609 29.178 29.700 0.145 0.000 0.746 136 E HN 0.284 nan 8.360 nan 0.000 0.452 137 V N 1.657 121.606 119.914 0.058 0.000 2.332 137 V HA -0.284 3.833 4.120 -0.005 0.000 0.248 137 V C 2.466 178.462 176.094 -0.163 0.000 1.055 137 V CA 1.818 64.028 62.300 -0.149 0.000 1.038 137 V CB -0.930 30.632 31.823 -0.435 0.000 0.651 137 V HN 0.252 nan 8.190 nan 0.000 0.450 138 A N 1.477 124.340 122.820 0.073 0.000 1.865 138 A HA -0.275 4.042 4.320 -0.005 0.000 0.217 138 A C 2.353 179.994 177.584 0.095 0.000 1.191 138 A CA 2.343 54.509 52.037 0.215 0.000 0.623 138 A CB -0.542 18.639 19.000 0.303 0.000 0.826 138 A HN 0.708 nan 8.150 nan 0.000 0.444 139 R N -1.845 118.674 120.500 0.032 0.000 2.075 139 R HA -0.104 4.233 4.340 -0.005 0.000 0.232 139 R C 2.032 178.300 176.300 -0.053 0.000 1.126 139 R CA 1.487 57.562 56.100 -0.042 0.000 0.963 139 R CB -0.848 29.372 30.300 -0.134 0.000 0.858 139 R HN 0.589 nan 8.270 nan 0.000 0.435 140 H N 1.032 120.115 119.070 0.021 0.000 2.389 140 H HA -0.043 4.510 4.556 -0.005 0.000 0.299 140 H C 2.309 177.739 175.328 0.170 0.000 1.081 140 H CA 1.924 58.011 56.048 0.065 0.000 1.345 140 H CB 0.076 29.748 29.762 -0.150 0.000 1.393 140 H HN 0.289 nan 8.280 nan 0.000 0.520 141 V N -0.396 119.609 119.914 0.153 0.000 2.809 141 V HA -0.084 4.033 4.120 -0.005 0.000 0.256 141 V C 1.931 178.098 176.094 0.122 0.000 1.080 141 V CA 1.264 63.631 62.300 0.112 0.000 1.102 141 V CB -0.097 31.728 31.823 0.004 0.000 0.705 141 V HN 0.113 nan 8.190 nan 0.000 0.475 142 E N 1.248 121.517 120.200 0.114 0.000 2.107 142 E HA 0.016 4.363 4.350 -0.005 0.000 0.191 142 E C 2.118 178.778 176.600 0.101 0.000 0.982 142 E CA 1.203 57.657 56.400 0.090 0.000 0.809 142 E CB -0.362 29.378 29.700 0.066 0.000 0.756 142 E HN 0.617 nan 8.360 nan 0.000 0.459 143 L N -0.357 120.960 121.223 0.157 0.000 2.549 143 L HA 0.000 4.337 4.340 -0.005 0.000 0.229 143 L C 1.470 178.402 176.870 0.103 0.000 1.158 143 L CA 0.748 55.694 54.840 0.177 0.000 0.842 143 L CB -0.314 41.940 42.059 0.325 0.000 0.952 143 L HN 0.294 nan 8.230 nan 0.000 0.452 144 G N -1.940 106.918 108.800 0.096 0.000 2.179 144 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.220 144 G HA3 -0.289 3.668 3.960 -0.005 0.000 0.220 144 G C 0.065 174.958 174.900 -0.013 0.000 0.990 144 G CA -0.588 44.516 45.100 0.007 0.000 0.646 144 G HN 0.221 nan 8.290 nan 0.000 0.517 145 Y N 1.308 121.652 120.300 0.073 0.000 2.620 145 Y HA 0.310 4.857 4.550 -0.005 0.000 0.330 145 Y C 1.971 177.848 175.900 -0.039 0.000 1.186 145 Y CA 0.219 58.333 58.100 0.023 0.000 1.467 145 Y CB 0.572 39.065 38.460 0.055 0.000 1.262 145 Y HN 0.024 nan 8.280 nan 0.000 0.550 146 R N 2.065 122.602 120.500 0.061 0.000 2.334 146 R HA 0.408 4.745 4.340 -0.005 0.000 0.216 146 R C -0.213 176.069 176.300 -0.030 0.000 0.905 146 R CA 0.234 56.333 56.100 -0.002 0.000 1.064 146 R CB 0.183 30.487 30.300 0.007 0.000 1.046 146 R HN 0.556 nan 8.270 nan 0.000 0.508 147 A N 0.588 123.407 122.820 -0.001 0.000 2.549 147 A HA 0.612 4.929 4.320 -0.005 0.000 0.297 147 A C -0.822 176.689 177.584 -0.122 0.000 1.061 147 A CA -0.662 51.317 52.037 -0.097 0.000 0.690 147 A CB 1.854 20.711 19.000 -0.238 0.000 1.287 147 A HN -0.024 nan 8.150 nan 0.000 0.402 148 V N -1.013 118.772 119.914 -0.215 0.000 2.971 148 V HA 0.788 4.905 4.120 -0.005 0.000 0.309 148 V C -0.486 175.440 176.094 -0.279 0.000 1.130 148 V CA -0.954 61.206 62.300 -0.234 0.000 0.964 148 V CB 1.804 33.486 31.823 -0.236 0.000 1.029 148 V HN 1.064 nan 8.190 nan 0.000 0.427 149 R N 2.457 122.801 120.500 -0.259 0.000 2.229 149 R HA 0.732 5.069 4.340 -0.005 0.000 0.328 149 R C -0.737 175.489 176.300 -0.125 0.000 1.009 149 R CA -0.340 55.594 56.100 -0.277 0.000 0.864 149 R CB 1.623 31.699 30.300 -0.373 0.000 1.085 149 R HN 1.107 nan 8.270 nan 0.000 0.453 150 V N 2.134 122.066 119.914 0.029 0.000 2.435 150 V HA 0.568 4.685 4.120 -0.005 0.000 0.290 150 V C -0.876 175.371 176.094 0.256 0.000 1.030 150 V CA -0.782 61.587 62.300 0.116 0.000 0.881 150 V CB 1.796 33.700 31.823 0.136 0.000 0.983 150 V HN 0.672 nan 8.190 nan 0.000 0.445 151 Q N 3.121 123.026 119.800 0.174 0.000 2.379 151 Q HA 0.770 5.107 4.340 -0.005 0.000 0.278 151 Q C -0.709 175.381 176.000 0.150 0.000 1.068 151 Q CA -0.348 55.590 55.803 0.225 0.000 0.816 151 Q CB 2.412 31.259 28.738 0.181 0.000 1.387 151 Q HN 1.220 nan 8.270 nan 0.000 0.413 152 S N -0.977 114.824 115.700 0.168 0.000 2.596 152 S HA 0.800 5.267 4.470 -0.005 0.000 0.270 152 S C -0.285 174.390 174.600 0.125 0.000 1.155 152 S CA -0.332 57.946 58.200 0.129 0.000 0.827 152 S CB 1.586 64.866 63.200 0.134 0.000 1.130 152 S HN 0.710 nan 8.310 nan 0.000 0.467 153 G N 0.090 108.922 108.800 0.053 0.000 2.569 153 G HA2 0.509 4.466 3.960 -0.005 0.000 0.249 153 G HA3 0.509 4.466 3.960 -0.005 0.000 0.249 153 G C -0.787 174.013 174.900 -0.167 0.000 1.216 153 G CA -0.548 44.539 45.100 -0.021 0.000 0.845 153 G HN 1.016 nan 8.290 nan 0.000 0.568 154 V N 3.440 123.231 119.914 -0.206 0.000 2.328 154 V HA 0.211 4.328 4.120 -0.005 0.000 0.278 154 V C -1.837 174.077 176.094 -0.301 0.000 1.021 154 V CA -1.274 60.772 62.300 -0.423 0.000 0.838 154 V CB 1.308 33.056 31.823 -0.126 0.000 0.999 154 V HN 0.593 nan 8.190 nan 0.000 0.447 155 P HA 0.312 nan 4.420 nan 0.000 0.260 155 P C 0.536 177.770 177.300 -0.110 0.000 1.172 155 P CA 1.549 64.545 63.100 -0.174 0.000 0.760 155 P CB 0.163 31.779 31.700 -0.140 0.000 0.773 186 T N 3.255 117.849 114.554 0.067 0.000 2.708 186 T HA -0.101 4.246 4.350 -0.005 0.000 0.266 186 T C 1.668 176.459 174.700 0.152 0.000 1.037 186 T CA 1.901 64.075 62.100 0.122 0.000 1.146 186 T CB -0.388 68.531 68.868 0.085 0.000 0.865 186 T HN 0.687 nan 8.240 nan 0.000 0.435 187 E N 1.427 121.680 120.200 0.089 0.000 2.085 187 E HA -0.108 4.239 4.350 -0.005 0.000 0.194 187 E C 2.113 178.755 176.600 0.070 0.000 0.994 187 E CA 1.443 57.883 56.400 0.067 0.000 0.801 187 E CB -0.123 29.600 29.700 0.039 0.000 0.743 187 E HN 0.409 nan 8.360 nan 0.000 0.453 188 K N -0.971 119.475 120.400 0.077 0.000 2.057 188 K HA -0.174 4.143 4.320 -0.005 0.000 0.206 188 K C 2.234 178.904 176.600 0.117 0.000 1.050 188 K CA 1.320 57.648 56.287 0.069 0.000 0.935 188 K CB -0.414 32.111 32.500 0.041 0.000 0.715 188 K HN 0.218 nan 8.250 nan 0.000 0.439 189 Y N 2.046 122.369 120.300 0.039 0.000 2.114 189 Y HA -0.192 4.355 4.550 -0.005 0.000 0.284 189 Y C 1.809 177.757 175.900 0.081 0.000 1.143 189 Y CA 1.337 59.480 58.100 0.072 0.000 1.135 189 Y CB -0.448 38.053 38.460 0.068 0.000 0.980 189 Y HN -0.090 nan 8.280 nan 0.000 0.499 190 L N 0.398 121.575 121.223 -0.077 0.000 2.079 190 L HA -0.280 4.057 4.340 -0.005 0.000 0.210 190 L C 2.068 178.849 176.870 -0.148 0.000 1.081 190 L CA 1.529 56.266 54.840 -0.172 0.000 0.752 190 L CB -0.622 41.436 42.059 -0.002 0.000 0.896 190 L HN 0.332 nan 8.230 nan 0.000 0.433 191 N N -1.272 117.389 118.700 -0.065 0.000 2.376 191 N HA -0.156 4.581 4.740 -0.005 0.000 0.177 191 N C 1.803 177.273 175.510 -0.066 0.000 1.024 191 N CA 0.916 53.938 53.050 -0.046 0.000 0.893 191 N CB -0.101 38.384 38.487 -0.003 0.000 0.980 191 N HN 0.417 nan 8.380 nan 0.000 0.439 192 H N 0.983 119.951 119.070 -0.169 0.000 2.372 192 H HA 0.239 4.792 4.556 -0.005 0.000 0.301 192 H C 1.894 177.027 175.328 -0.326 0.000 1.065 192 H CA 1.416 57.348 56.048 -0.192 0.000 1.364 192 H CB -0.084 29.606 29.762 -0.121 0.000 1.406 192 H HN 0.125 nan 8.280 nan 0.000 0.521 193 A N 1.242 123.774 122.820 -0.479 0.000 1.903 193 A HA -0.171 4.146 4.320 -0.005 0.000 0.219 193 A C -0.015 177.058 177.584 -0.852 0.000 1.191 193 A CA 2.035 53.633 52.037 -0.732 0.000 0.638 193 A CB -1.578 17.011 19.000 -0.684 0.000 0.823 193 A HN 0.465 nan 8.150 nan 0.000 0.451 194 P HA -0.147 nan 4.420 nan 0.000 0.216 194 P C 1.177 178.210 177.300 -0.444 0.000 1.150 194 P CA 1.561 64.553 63.100 -0.179 0.000 0.837 194 P CB -0.067 31.646 31.700 0.022 0.000 0.786 195 K N -0.907 119.206 120.400 -0.477 0.000 2.097 195 K HA -0.136 4.181 4.320 -0.005 0.000 0.206 195 K C 1.962 178.221 176.600 -0.567 0.000 1.049 195 K CA 1.030 57.044 56.287 -0.456 0.000 0.933 195 K CB -0.898 31.355 32.500 -0.412 0.000 0.717 195 K HN 0.084 nan 8.250 nan 0.000 0.442 196 L N 0.771 121.515 121.223 -0.799 0.000 1.994 196 L HA -0.150 4.187 4.340 -0.005 0.000 0.208 196 L C 1.891 178.400 176.870 -0.603 0.000 1.071 196 L CA 1.789 56.201 54.840 -0.714 0.000 0.745 196 L CB -0.571 40.964 42.059 -0.874 0.000 0.892 196 L HN -0.008 nan 8.230 nan 0.000 0.431 197 F N 0.310 119.990 119.950 -0.450 0.000 2.186 197 F HA -0.021 4.503 4.527 -0.005 0.000 0.299 197 F C 2.601 177.979 175.800 -0.702 0.000 1.090 197 F CA 0.887 58.587 58.000 -0.500 0.000 1.307 197 F CB -1.795 36.905 39.000 -0.500 0.000 1.019 197 F HN 0.207 nan 8.300 nan 0.000 0.489 198 A N 0.355 122.638 122.820 -0.895 0.000 1.902 198 A HA -0.066 4.251 4.320 -0.005 0.000 0.217 198 A C 2.492 179.928 177.584 -0.247 0.000 1.181 198 A CA 1.988 53.630 52.037 -0.658 0.000 0.623 198 A CB -1.320 17.419 19.000 -0.434 0.000 0.818 198 A HN 0.307 nan 8.150 nan 0.000 0.443 199 A N -0.026 122.653 122.820 -0.234 0.000 1.902 199 A HA -0.031 4.286 4.320 -0.005 0.000 0.217 199 A C 2.375 179.934 177.584 -0.042 0.000 1.181 199 A CA 2.400 54.360 52.037 -0.128 0.000 0.623 199 A CB -1.347 17.571 19.000 -0.137 0.000 0.818 199 A HN 1.215 nan 8.150 nan 0.000 0.443 200 V N -2.529 117.391 119.914 0.009 0.000 2.407 200 V HA -0.194 3.923 4.120 -0.005 0.000 0.248 200 V C 2.257 178.483 176.094 0.220 0.000 1.055 200 V CA 2.003 64.424 62.300 0.202 0.000 1.049 200 V CB -0.925 31.013 31.823 0.192 0.000 0.662 200 V HN 0.419 nan 8.190 nan 0.000 0.455 201 R N 0.396 120.962 120.500 0.109 0.000 2.092 201 R HA -0.048 4.289 4.340 -0.005 0.000 0.231 201 R C 2.408 178.754 176.300 0.077 0.000 1.119 201 R CA 1.699 57.875 56.100 0.128 0.000 0.970 201 R CB -0.770 29.625 30.300 0.157 0.000 0.864 201 R HN 0.804 nan 8.270 nan 0.000 0.440 202 E N 0.802 121.014 120.200 0.020 0.000 2.077 202 E HA -0.198 4.149 4.350 -0.005 0.000 0.193 202 E C 2.011 178.561 176.600 -0.083 0.000 0.989 202 E CA 1.019 57.407 56.400 -0.020 0.000 0.800 202 E CB 0.073 29.750 29.700 -0.039 0.000 0.746 202 E HN 0.158 nan 8.360 nan 0.000 0.452 203 R N -1.181 119.220 120.500 -0.165 0.000 2.127 203 R HA -0.027 4.310 4.340 -0.005 0.000 0.217 203 R C 1.256 177.210 176.300 -0.576 0.000 1.074 203 R CA 0.919 56.762 56.100 -0.428 0.000 0.991 203 R CB 0.087 29.982 30.300 -0.676 0.000 0.895 203 R HN 0.124 nan 8.270 nan 0.000 0.450 204 F N -0.417 119.538 119.950 0.010 0.000 2.706 204 F HA 0.422 4.946 4.527 -0.005 0.000 0.308 204 F C 0.951 176.760 175.800 0.016 0.000 1.095 204 F CA 0.450 58.458 58.000 0.013 0.000 1.244 204 F CB 1.110 40.119 39.000 0.014 0.000 1.063 204 F HN 0.229 nan 8.300 nan 0.000 0.582 205 G N 0.709 109.603 108.800 0.156 0.000 2.757 205 G HA2 -0.213 3.743 3.960 -0.005 0.000 0.638 205 G HA3 -0.213 3.743 3.960 -0.005 0.000 0.638 205 G C -0.089 174.884 174.900 0.122 0.000 1.344 205 G CA -0.214 44.955 45.100 0.114 0.000 0.855 205 G HN 0.118 nan 8.290 nan 0.000 0.537 206 D N -0.163 120.296 120.400 0.099 0.000 2.349 206 D HA 0.053 4.690 4.640 -0.005 0.000 0.215 206 D C 1.515 177.850 176.300 0.058 0.000 1.016 206 D CA 0.728 54.791 54.000 0.106 0.000 0.870 206 D CB 0.107 40.977 40.800 0.117 0.000 0.917 206 D HN 0.418 nan 8.370 nan 0.000 0.524 207 D N 0.736 121.149 120.400 0.022 0.000 2.149 207 D HA -0.061 4.576 4.640 -0.005 0.000 0.201 207 D C 1.178 177.382 176.300 -0.159 0.000 0.972 207 D CA 0.088 54.059 54.000 -0.049 0.000 0.835 207 D CB 0.037 40.816 40.800 -0.036 0.000 0.966 207 D HN 0.162 nan 8.370 nan 0.000 0.476 208 L N 2.601 123.765 121.223 -0.099 0.000 2.525 208 L HA -0.043 4.294 4.340 -0.005 0.000 0.278 208 L C -0.109 176.669 176.870 -0.154 0.000 1.218 208 L CA 0.238 54.985 54.840 -0.156 0.000 0.878 208 L CB 0.315 42.329 42.059 -0.075 0.000 1.127 208 L HN 0.039 nan 8.230 nan 0.000 0.492 209 H N 4.716 123.745 119.070 -0.069 0.000 2.668 209 H HA 0.373 4.926 4.556 -0.005 0.000 0.303 209 H C -0.401 174.813 175.328 -0.191 0.000 1.074 209 H CA -0.268 55.715 56.048 -0.107 0.000 1.406 209 H CB 1.289 30.876 29.762 -0.291 0.000 1.442 209 H HN 0.502 nan 8.280 nan 0.000 0.482 210 V N 5.551 125.460 119.914 -0.008 0.000 2.487 210 V HA 0.430 4.547 4.120 -0.005 0.000 0.298 210 V C -1.217 174.772 176.094 -0.175 0.000 1.028 210 V CA -0.701 61.537 62.300 -0.104 0.000 0.860 210 V CB 1.118 32.931 31.823 -0.018 0.000 0.991 210 V HN 0.363 nan 8.190 nan 0.000 0.427 211 L N 5.500 126.530 121.223 -0.321 0.000 2.313 211 L HA 0.763 5.100 4.340 -0.005 0.000 0.268 211 L C -0.409 176.414 176.870 -0.078 0.000 1.010 211 L CA -0.430 54.166 54.840 -0.407 0.000 0.814 211 L CB 1.554 42.976 42.059 -1.061 0.000 1.304 211 L HN 0.962 nan 8.230 nan 0.000 0.441 212 H N -0.444 118.614 119.070 -0.021 0.000 3.029 212 H HA 0.444 4.997 4.556 -0.005 0.000 0.358 212 H C -1.832 173.589 175.328 0.155 0.000 1.129 212 H CA -0.643 55.472 56.048 0.112 0.000 1.230 212 H CB 1.543 31.426 29.762 0.202 0.000 1.827 212 H HN 0.556 nan 8.280 nan 0.000 0.530 213 D N 3.533 123.609 120.400 -0.540 0.000 2.256 213 D HA 0.134 4.771 4.640 -0.005 0.000 0.240 213 D C 0.751 176.694 176.300 -0.596 0.000 1.062 213 D CA -0.317 53.393 54.000 -0.484 0.000 0.832 213 D CB 1.814 42.285 40.800 -0.549 0.000 1.135 213 D HN 0.391 nan 8.370 nan 0.000 0.484 214 V N 2.717 122.482 119.914 -0.249 0.000 3.647 214 V HA 0.142 4.259 4.120 -0.005 0.000 0.279 214 V C 0.120 176.162 176.094 -0.086 0.000 1.314 214 V CA 0.540 62.828 62.300 -0.020 0.000 1.125 214 V CB -1.319 30.626 31.823 0.203 0.000 0.907 214 V HN 0.779 nan 8.190 nan 0.000 0.434 215 H N 2.293 121.278 119.070 -0.142 0.000 2.655 215 H HA -0.198 4.355 4.556 -0.005 0.000 0.313 215 H C 0.820 175.799 175.328 -0.581 0.000 1.141 215 H CA 0.993 56.897 56.048 -0.241 0.000 1.138 215 H CB -2.355 27.225 29.762 -0.303 0.000 1.446 215 H HN 1.132 nan 8.280 nan 0.000 0.415 216 H N -1.320 117.742 119.070 -0.013 0.000 2.529 216 H HA -0.237 4.316 4.556 -0.005 0.000 0.319 216 H C 0.734 176.062 175.328 0.000 0.000 1.072 216 H CA 1.165 57.209 56.048 -0.007 0.000 1.126 216 H CB -0.952 28.803 29.762 -0.011 0.000 1.474 216 H HN 0.577 nan 8.280 nan 0.000 0.406 217 R N -0.368 120.054 120.500 -0.130 0.000 2.297 217 R HA 0.210 4.547 4.340 -0.005 0.000 0.197 217 R C 0.478 176.765 176.300 -0.022 0.000 0.943 217 R CA -0.088 55.937 56.100 -0.126 0.000 1.038 217 R CB 0.360 30.521 30.300 -0.231 0.000 0.957 217 R HN 0.158 nan 8.270 nan 0.000 0.484 218 L N 0.221 121.464 121.223 0.033 0.000 2.332 218 L HA 0.287 4.624 4.340 -0.005 0.000 0.269 218 L C 0.874 177.776 176.870 0.054 0.000 1.016 218 L CA -0.489 54.391 54.840 0.066 0.000 0.809 218 L CB 1.373 43.498 42.059 0.111 0.000 1.280 218 L HN -0.007 nan 8.230 nan 0.000 0.447 219 T N -2.125 112.454 114.554 0.042 0.000 2.902 219 T HA 0.417 4.764 4.350 -0.005 0.000 0.280 219 T C -2.049 172.660 174.700 0.015 0.000 0.992 219 T CA -1.720 60.395 62.100 0.025 0.000 1.015 219 T CB 1.273 70.149 68.868 0.013 0.000 1.044 219 T HN 0.374 nan 8.240 nan 0.000 0.520 220 P HA -0.092 nan 4.420 nan 0.000 0.215 220 P C 1.506 178.787 177.300 -0.031 0.000 1.157 220 P CA 0.512 63.599 63.100 -0.021 0.000 0.874 220 P CB -0.059 31.613 31.700 -0.045 0.000 0.790 221 I N -0.336 120.207 120.570 -0.045 0.000 2.394 221 I HA -0.193 3.974 4.170 -0.005 0.000 0.251 221 I C 1.894 177.977 176.117 -0.057 0.000 1.136 221 I CA 1.551 62.801 61.300 -0.084 0.000 1.425 221 I CB -0.714 37.230 38.000 -0.093 0.000 1.079 221 I HN -0.053 nan 8.210 nan 0.000 0.425 222 E N 0.137 120.329 120.200 -0.012 0.000 2.107 222 E HA -0.146 4.201 4.350 -0.005 0.000 0.191 222 E C 2.255 178.881 176.600 0.043 0.000 0.982 222 E CA 1.097 57.509 56.400 0.021 0.000 0.809 222 E CB -0.319 29.412 29.700 0.051 0.000 0.756 222 E HN 0.557 nan 8.360 nan 0.000 0.459 223 A N 1.588 124.436 122.820 0.047 0.000 1.930 223 A HA -0.046 4.271 4.320 -0.005 0.000 0.217 223 A C 2.387 179.997 177.584 0.042 0.000 1.175 223 A CA 1.446 53.524 52.037 0.068 0.000 0.627 223 A CB -0.517 18.519 19.000 0.060 0.000 0.815 223 A HN 0.276 nan 8.150 nan 0.000 0.443 224 A N 0.114 122.937 122.820 0.006 0.000 1.877 224 A HA -0.188 4.129 4.320 -0.005 0.000 0.216 224 A C 2.256 179.839 177.584 -0.002 0.000 1.186 224 A CA 1.809 53.846 52.037 -0.000 0.000 0.620 224 A CB -0.550 18.403 19.000 -0.079 0.000 0.822 224 A HN 0.586 nan 8.150 nan 0.000 0.443 225 R N -0.699 119.785 120.500 -0.025 0.000 2.083 225 R HA -0.165 4.172 4.340 -0.005 0.000 0.237 225 R C 2.072 178.381 176.300 0.015 0.000 1.137 225 R CA 1.915 58.007 56.100 -0.015 0.000 0.951 225 R CB -0.518 29.771 30.300 -0.018 0.000 0.851 225 R HN 0.413 nan 8.270 nan 0.000 0.434 226 L N 0.839 122.083 121.223 0.035 0.000 2.012 226 L HA -0.026 4.311 4.340 -0.005 0.000 0.210 226 L C 2.266 179.170 176.870 0.056 0.000 1.073 226 L CA 2.434 57.305 54.840 0.051 0.000 0.748 226 L CB -1.125 40.990 42.059 0.094 0.000 0.891 226 L HN 0.350 nan 8.230 nan 0.000 0.431 227 G N -0.781 108.052 108.800 0.054 0.000 2.440 227 G HA2 -0.313 3.644 3.960 -0.005 0.000 0.218 227 G HA3 -0.313 3.644 3.960 -0.005 0.000 0.218 227 G C 1.708 176.624 174.900 0.026 0.000 1.154 227 G CA 1.065 46.191 45.100 0.044 0.000 0.767 227 G HN 0.436 nan 8.290 nan 0.000 0.552 228 K N 0.498 120.914 120.400 0.026 0.000 2.057 228 K HA 0.092 4.409 4.320 -0.005 0.000 0.207 228 K C 2.938 179.533 176.600 -0.009 0.000 1.049 228 K CA 0.995 57.289 56.287 0.012 0.000 0.931 228 K CB -0.236 32.276 32.500 0.021 0.000 0.714 228 K HN 0.262 nan 8.250 nan 0.000 0.440 229 A N 1.053 123.879 122.820 0.010 0.000 1.972 229 A HA -0.111 4.206 4.320 -0.005 0.000 0.219 229 A C 2.142 179.752 177.584 0.044 0.000 1.169 229 A CA 1.720 53.770 52.037 0.022 0.000 0.635 229 A CB -0.533 18.492 19.000 0.042 0.000 0.810 229 A HN 0.229 nan 8.150 nan 0.000 0.446 230 V N -3.292 116.660 119.914 0.065 0.000 3.647 230 V HA 0.134 4.250 4.120 -0.005 0.000 0.279 230 V C 1.389 177.419 176.094 -0.107 0.000 1.314 230 V CA 1.039 63.415 62.300 0.126 0.000 1.125 230 V CB -0.438 31.451 31.823 0.111 0.000 0.907 230 V HN 0.503 nan 8.190 nan 0.000 0.434 231 E N 1.599 121.714 120.200 -0.142 0.000 2.130 231 E HA -0.152 4.195 4.350 -0.005 0.000 0.196 231 E C -0.419 175.966 176.600 -0.358 0.000 0.998 231 E CA 2.035 58.343 56.400 -0.154 0.000 0.806 231 E CB -0.932 28.719 29.700 -0.081 0.000 0.738 231 E HN 0.598 nan 8.360 nan 0.000 0.459 232 P HA -0.140 nan 4.420 nan 0.000 0.222 232 P C 0.185 176.828 177.300 -1.095 0.000 1.147 232 P CA 1.089 63.696 63.100 -0.822 0.000 0.790 232 P CB 0.006 31.209 31.700 -0.829 0.000 0.780 233 Y N -2.479 117.583 120.300 -0.396 0.000 2.466 233 Y HA 0.103 4.650 4.550 -0.005 0.000 0.272 233 Y C 0.637 176.398 175.900 -0.231 0.000 1.169 233 Y CA -0.576 57.354 58.100 -0.284 0.000 1.285 233 Y CB -1.484 36.925 38.460 -0.085 0.000 1.078 233 Y HN 0.080 nan 8.280 nan 0.000 0.523 234 H N -0.677 118.405 119.070 0.019 0.000 2.499 234 H HA -0.162 4.391 4.556 -0.005 0.000 0.321 234 H C -0.385 174.958 175.328 0.025 0.000 1.026 234 H CA -0.222 55.836 56.048 0.015 0.000 1.077 234 H CB -1.668 28.114 29.762 0.033 0.000 1.612 234 H HN 0.161 nan 8.280 nan 0.000 0.374 235 L N 0.538 121.791 121.223 0.050 0.000 2.461 235 L HA -0.019 4.318 4.340 -0.005 0.000 0.272 235 L C 2.030 178.947 176.870 0.078 0.000 1.197 235 L CA 0.403 55.241 54.840 -0.004 0.000 0.836 235 L CB -0.107 41.867 42.059 -0.141 0.000 1.105 235 L HN 0.349 nan 8.230 nan 0.000 0.477 236 F N 2.679 122.566 119.950 -0.106 0.000 2.134 236 F HA -0.052 4.472 4.527 -0.005 0.000 0.299 236 F C 0.268 176.060 175.800 -0.013 0.000 1.097 236 F CA 1.196 59.099 58.000 -0.161 0.000 1.264 236 F CB 0.215 38.942 39.000 -0.456 0.000 1.001 236 F HN 0.545 nan 8.300 nan 0.000 0.479 237 W N -0.719 120.575 121.300 -0.009 0.000 3.057 237 W HA 0.500 5.156 4.660 -0.005 0.000 0.328 237 W C -2.746 173.739 176.519 -0.056 0.000 1.232 237 W CA -2.292 55.014 57.345 -0.066 0.000 1.187 237 W CB 0.007 29.393 29.460 -0.124 0.000 1.417 237 W HN -0.173 nan 8.180 nan 0.000 0.569 238 L N 3.396 124.827 121.223 0.346 0.000 2.342 238 L HA 0.496 4.833 4.340 -0.005 0.000 0.276 238 L C -0.005 176.882 176.870 0.027 0.000 0.997 238 L CA -0.816 54.158 54.840 0.223 0.000 0.838 238 L CB 1.069 43.211 42.059 0.137 0.000 1.224 238 L HN 0.539 nan 8.230 nan 0.000 0.416 239 E N 1.893 122.062 120.200 -0.052 0.000 2.222 239 E HA 0.388 4.735 4.350 -0.005 0.000 0.272 239 E C -0.482 176.011 176.600 -0.178 0.000 0.982 239 E CA -0.704 55.517 56.400 -0.299 0.000 0.842 239 E CB 1.106 30.508 29.700 -0.497 0.000 1.144 239 E HN 0.492 nan 8.360 nan 0.000 0.397 240 D N 1.136 121.417 120.400 -0.198 0.000 2.697 240 D HA -0.216 4.421 4.640 -0.005 0.000 0.235 240 D C 0.124 176.416 176.300 -0.013 0.000 1.167 240 D CA 0.608 54.541 54.000 -0.111 0.000 0.656 240 D CB -1.248 39.488 40.800 -0.107 0.000 1.025 240 D HN 0.601 nan 8.370 nan 0.000 0.419 241 C N -0.899 118.399 119.300 -0.003 0.000 2.432 241 C HA 0.075 4.532 4.460 -0.005 0.000 0.277 241 C C 1.481 176.515 174.990 0.072 0.000 1.249 241 C CA 0.802 59.850 59.018 0.050 0.000 1.725 241 C CB -0.972 26.795 27.740 0.045 0.000 2.028 241 C HN 0.546 nan 8.230 nan 0.000 0.477 242 V N -4.620 115.332 119.914 0.065 0.000 3.159 242 V HA 0.590 4.707 4.120 -0.005 0.000 0.308 242 V C -3.220 172.924 176.094 0.083 0.000 1.190 242 V CA -2.508 59.842 62.300 0.083 0.000 1.037 242 V CB 0.927 32.778 31.823 0.047 0.000 1.060 242 V HN -0.145 nan 8.190 nan 0.000 0.437 243 P HA 0.445 nan 4.420 nan 0.000 0.271 243 P C -0.061 177.271 177.300 0.053 0.000 1.226 243 P CA 0.306 63.427 63.100 0.036 0.000 0.765 243 P CB 1.139 32.868 31.700 0.049 0.000 0.835 244 A N 3.212 126.083 122.820 0.085 0.000 2.630 244 A HA 0.142 4.459 4.320 -0.005 0.000 0.290 244 A C 1.334 179.021 177.584 0.173 0.000 1.267 244 A CA -0.097 52.034 52.037 0.157 0.000 0.950 244 A CB -0.484 18.665 19.000 0.248 0.000 1.144 244 A HN 0.399 nan 8.150 nan 0.000 0.527 245 E N 0.703 120.969 120.200 0.110 0.000 2.153 245 E HA -0.134 4.213 4.350 -0.005 0.000 0.194 245 E C 0.840 177.463 176.600 0.038 0.000 0.988 245 E CA 0.871 57.310 56.400 0.064 0.000 0.811 245 E CB 0.017 29.744 29.700 0.044 0.000 0.746 245 E HN 0.583 nan 8.360 nan 0.000 0.466 246 N N 0.861 119.592 118.700 0.051 0.000 2.527 246 N HA 0.026 4.763 4.740 -0.005 0.000 0.236 246 N C 0.034 175.589 175.510 0.074 0.000 0.999 246 N CA 0.069 53.148 53.050 0.048 0.000 0.935 246 N CB 0.738 39.246 38.487 0.035 0.000 1.132 246 N HN 0.042 nan 8.380 nan 0.000 0.511 247 Q N 1.751 121.611 119.800 0.101 0.000 2.234 247 Q HA -0.158 4.179 4.340 -0.005 0.000 0.206 247 Q C 0.586 176.723 176.000 0.228 0.000 0.980 247 Q CA 1.396 57.311 55.803 0.187 0.000 0.869 247 Q CB 0.184 29.041 28.738 0.198 0.000 0.912 247 Q HN 0.703 nan 8.270 nan 0.000 0.436 248 E N 0.043 120.331 120.200 0.147 0.000 2.333 248 E HA -0.118 4.229 4.350 -0.005 0.000 0.198 248 E C 1.819 178.276 176.600 -0.239 0.000 1.007 248 E CA 0.671 57.038 56.400 -0.055 0.000 0.845 248 E CB 0.088 29.798 29.700 0.015 0.000 0.766 248 E HN 0.198 nan 8.360 nan 0.000 0.507 249 S N 0.771 116.413 115.700 -0.097 0.000 2.420 249 S HA -0.154 4.313 4.470 -0.005 0.000 0.237 249 S C 1.711 176.211 174.600 -0.167 0.000 1.023 249 S CA 0.833 58.975 58.200 -0.096 0.000 0.991 249 S CB -0.057 63.134 63.200 -0.015 0.000 0.792 249 S HN 0.185 nan 8.310 nan 0.000 0.488 250 L N 0.760 121.845 121.223 -0.231 0.000 2.418 250 L HA 0.169 4.506 4.340 -0.005 0.000 0.218 250 L C 2.314 178.841 176.870 -0.571 0.000 1.125 250 L CA 0.527 55.208 54.840 -0.265 0.000 0.835 250 L CB -0.285 41.740 42.059 -0.057 0.000 0.953 250 L HN 0.164 nan 8.230 nan 0.000 0.454 251 R N 0.262 120.154 120.500 -1.013 0.000 2.094 251 R HA -0.213 4.124 4.340 -0.005 0.000 0.239 251 R C 2.207 178.240 176.300 -0.445 0.000 1.137 251 R CA 1.849 57.286 56.100 -1.105 0.000 0.943 251 R CB -0.408 29.332 30.300 -0.935 0.000 0.850 251 R HN 0.291 nan 8.270 nan 0.000 0.433 252 L N 0.459 121.531 121.223 -0.250 0.000 2.079 252 L HA -0.226 4.111 4.340 -0.005 0.000 0.210 252 L C 2.414 179.314 176.870 0.049 0.000 1.081 252 L CA 1.317 56.137 54.840 -0.034 0.000 0.752 252 L CB -0.355 41.691 42.059 -0.022 0.000 0.896 252 L HN 0.332 nan 8.230 nan 0.000 0.433 253 I N -0.853 119.689 120.570 -0.047 0.000 2.202 253 I HA -0.266 3.901 4.170 -0.005 0.000 0.242 253 I C 2.737 178.863 176.117 0.015 0.000 1.091 253 I CA 0.887 62.188 61.300 0.002 0.000 1.368 253 I CB -0.326 37.663 38.000 -0.018 0.000 1.058 253 I HN 0.164 nan 8.210 nan 0.000 0.410 254 R N 1.525 121.996 120.500 -0.048 0.000 2.120 254 R HA -0.150 4.187 4.340 -0.005 0.000 0.234 254 R C 1.947 178.244 176.300 -0.005 0.000 1.123 254 R CA 1.536 57.634 56.100 -0.003 0.000 0.975 254 R CB -0.368 29.950 30.300 0.031 0.000 0.866 254 R HN 0.415 nan 8.270 nan 0.000 0.446 255 E N -1.762 118.408 120.200 -0.050 0.000 2.274 255 E HA -0.127 4.220 4.350 -0.005 0.000 0.194 255 E C 0.966 177.420 176.600 -0.243 0.000 0.996 255 E CA 0.982 57.303 56.400 -0.131 0.000 0.840 255 E CB 0.052 29.642 29.700 -0.184 0.000 0.772 255 E HN 0.586 nan 8.360 nan 0.000 0.491 256 H N -1.432 117.624 119.070 -0.023 0.000 2.705 256 H HA 0.190 4.743 4.556 -0.005 0.000 0.269 256 H C -0.050 175.273 175.328 -0.008 0.000 0.998 256 H CA 0.427 56.466 56.048 -0.015 0.000 1.193 256 H CB 1.229 30.981 29.762 -0.018 0.000 1.485 256 H HN -0.119 nan 8.280 nan 0.000 0.521 257 T N -0.876 113.728 114.554 0.083 0.000 2.883 257 T HA 0.247 4.594 4.350 -0.005 0.000 0.301 257 T C 0.555 175.275 174.700 0.032 0.000 1.158 257 T CA -0.390 61.742 62.100 0.054 0.000 1.007 257 T CB 1.363 70.264 68.868 0.055 0.000 1.186 257 T HN 0.188 nan 8.240 nan 0.000 0.499 258 T N -0.160 114.408 114.554 0.024 0.000 3.134 258 T HA 0.274 4.621 4.350 -0.005 0.000 0.260 258 T C 0.566 175.281 174.700 0.025 0.000 1.027 258 T CA -0.254 61.857 62.100 0.018 0.000 0.913 258 T CB -0.213 68.662 68.868 0.011 0.000 1.046 258 T HN 0.505 nan 8.240 nan 0.000 0.553 259 T N 5.040 119.612 114.554 0.030 0.000 2.814 259 T HA 0.322 4.669 4.350 -0.005 0.000 0.297 259 T C -2.492 172.237 174.700 0.047 0.000 0.956 259 T CA -0.808 61.313 62.100 0.035 0.000 1.123 259 T CB 0.774 69.658 68.868 0.026 0.000 0.902 259 T HN 0.161 nan 8.240 nan 0.000 0.528 260 P HA 0.178 nan 4.420 nan 0.000 0.265 260 P C -0.772 176.603 177.300 0.127 0.000 1.193 260 P CA -0.029 63.123 63.100 0.087 0.000 0.765 260 P CB 0.406 32.168 31.700 0.103 0.000 0.823 261 L N 2.044 123.325 121.223 0.098 0.000 2.346 261 L HA 0.815 5.152 4.340 -0.005 0.000 0.274 261 L C 0.107 176.971 176.870 -0.010 0.000 1.007 261 L CA -0.901 53.964 54.840 0.042 0.000 0.818 261 L CB 1.985 44.061 42.059 0.028 0.000 1.284 261 L HN 0.312 nan 8.230 nan 0.000 0.424 262 A N 3.720 126.401 122.820 -0.232 0.000 2.414 262 A HA 0.914 5.231 4.320 -0.005 0.000 0.306 262 A C -1.086 176.245 177.584 -0.421 0.000 1.054 262 A CA -0.428 51.321 52.037 -0.480 0.000 0.724 262 A CB 2.026 20.160 19.000 -1.442 0.000 1.267 262 A HN 0.531 nan 8.150 nan 0.000 0.418 263 I N -0.032 120.331 120.570 -0.344 0.000 3.066 263 I HA 0.635 4.801 4.170 -0.005 0.000 0.307 263 I C 0.730 176.572 176.117 -0.459 0.000 1.366 263 I CA 0.759 61.852 61.300 -0.346 0.000 0.972 263 I CB 1.815 39.705 38.000 -0.184 0.000 1.307 263 I HN 1.625 nan 8.210 nan 0.000 0.470 264 G N 3.732 112.025 108.800 -0.846 0.000 2.138 264 G HA2 -0.204 3.752 3.960 -0.005 0.000 0.193 264 G HA3 -0.204 3.752 3.960 -0.005 0.000 0.193 264 G C 0.653 175.183 174.900 -0.616 0.000 0.998 264 G CA 0.507 44.843 45.100 -1.273 0.000 0.668 264 G HN 0.839 nan 8.290 nan 0.000 0.516 265 E N -0.900 119.017 120.200 -0.471 0.000 2.265 265 E HA 0.059 4.406 4.350 -0.005 0.000 0.196 265 E C 1.799 178.282 176.600 -0.195 0.000 0.996 265 E CA 1.336 57.527 56.400 -0.348 0.000 0.832 265 E CB 0.025 29.311 29.700 -0.690 0.000 0.756 265 E HN 0.696 nan 8.360 nan 0.000 0.491 266 V N 0.745 120.524 119.914 -0.224 0.000 3.483 266 V HA 0.169 4.285 4.120 -0.005 0.000 0.301 266 V C -0.453 175.744 176.094 0.172 0.000 1.389 266 V CA -0.376 61.918 62.300 -0.010 0.000 1.101 266 V CB -0.354 31.439 31.823 -0.051 0.000 0.971 266 V HN 0.084 nan 8.190 nan 0.000 0.434 267 F N 0.952 120.926 119.950 0.039 0.000 2.450 267 F HA 0.331 4.855 4.527 -0.005 0.000 0.339 267 F C 1.319 177.168 175.800 0.083 0.000 1.146 267 F CA -0.303 57.727 58.000 0.051 0.000 1.267 267 F CB 0.368 39.397 39.000 0.048 0.000 1.178 267 F HN 0.117 nan 8.300 nan 0.000 0.585 268 N N -0.735 118.124 118.700 0.265 0.000 2.257 268 N HA 0.055 4.792 4.740 -0.005 0.000 0.200 268 N C -0.379 175.242 175.510 0.185 0.000 1.163 268 N CA -0.031 53.135 53.050 0.193 0.000 0.891 268 N CB 0.712 39.279 38.487 0.134 0.000 1.067 268 N HN 0.398 nan 8.380 nan 0.000 0.497 269 S N -0.603 115.187 115.700 0.151 0.000 2.595 269 S HA 0.356 4.823 4.470 -0.005 0.000 0.281 269 S C 0.424 175.041 174.600 0.028 0.000 1.117 269 S CA -0.801 57.477 58.200 0.130 0.000 0.873 269 S CB 1.235 64.554 63.200 0.198 0.000 1.108 269 S HN 0.166 nan 8.310 nan 0.000 0.477 270 I N 2.057 122.593 120.570 -0.057 0.000 2.567 270 I HA -0.098 4.069 4.170 -0.005 0.000 0.257 270 I C 1.374 177.365 176.117 -0.210 0.000 1.184 270 I CA 1.517 62.729 61.300 -0.147 0.000 1.451 270 I CB -0.093 37.765 38.000 -0.236 0.000 1.089 270 I HN 0.844 nan 8.210 nan 0.000 0.441 271 H N -0.089 118.983 119.070 0.003 0.000 2.555 271 H HA -0.044 4.509 4.556 -0.005 0.000 0.269 271 H C 1.183 176.436 175.328 -0.125 0.000 0.988 271 H CA 0.729 56.759 56.048 -0.029 0.000 1.178 271 H CB 0.052 29.830 29.762 0.028 0.000 1.373 271 H HN 0.356 nan 8.280 nan 0.000 0.588 272 D N -0.515 119.787 120.400 -0.163 0.000 2.348 272 D HA -0.027 4.610 4.640 -0.005 0.000 0.211 272 D C 1.265 177.177 176.300 -0.648 0.000 0.998 272 D CA 0.652 54.335 54.000 -0.528 0.000 0.873 272 D CB 0.285 40.530 40.800 -0.925 0.000 0.925 272 D HN 0.566 nan 8.370 nan 0.000 0.524 273 C N -1.597 117.534 119.300 -0.281 0.000 3.911 273 C HA 0.412 4.869 4.460 -0.005 0.000 0.318 273 C C 2.082 177.036 174.990 -0.060 0.000 1.643 273 C CA -0.868 58.095 59.018 -0.092 0.000 1.845 273 C CB -0.182 27.629 27.740 0.118 0.000 2.981 273 C HN 0.041 nan 8.230 nan 0.000 0.656 274 R N 2.043 122.495 120.500 -0.080 0.000 2.083 274 R HA -0.163 4.174 4.340 -0.005 0.000 0.237 274 R C 1.999 178.200 176.300 -0.165 0.000 1.137 274 R CA 2.442 58.485 56.100 -0.095 0.000 0.951 274 R CB -0.184 30.092 30.300 -0.040 0.000 0.851 274 R HN 0.703 nan 8.270 nan 0.000 0.434 275 E N 0.330 120.444 120.200 -0.143 0.000 2.072 275 E HA -0.164 4.183 4.350 -0.005 0.000 0.191 275 E C 2.126 178.503 176.600 -0.372 0.000 0.985 275 E CA 1.347 57.600 56.400 -0.244 0.000 0.801 275 E CB -0.098 29.530 29.700 -0.121 0.000 0.750 275 E HN 0.339 nan 8.360 nan 0.000 0.452 276 L N 0.650 121.798 121.223 -0.125 0.000 2.043 276 L HA -0.237 4.100 4.340 -0.005 0.000 0.212 276 L C 2.422 179.182 176.870 -0.183 0.000 1.075 276 L CA 1.147 55.988 54.840 0.003 0.000 0.752 276 L CB -0.438 41.725 42.059 0.173 0.000 0.891 276 L HN 0.186 nan 8.230 nan 0.000 0.432 277 I N -0.874 119.566 120.570 -0.216 0.000 2.193 277 I HA -0.257 3.910 4.170 -0.005 0.000 0.240 277 I C 2.602 178.319 176.117 -0.667 0.000 1.084 277 I CA 1.175 62.307 61.300 -0.279 0.000 1.365 277 I CB -0.251 37.648 38.000 -0.168 0.000 1.064 277 I HN 0.282 nan 8.210 nan 0.000 0.410 278 Q N 0.476 119.766 119.800 -0.851 0.000 2.226 278 Q HA -0.132 4.205 4.340 -0.005 0.000 0.204 278 Q C 1.374 176.821 176.000 -0.920 0.000 0.975 278 Q CA 0.963 55.968 55.803 -1.330 0.000 0.866 278 Q CB -0.118 28.175 28.738 -0.743 0.000 0.915 278 Q HN 0.499 nan 8.270 nan 0.000 0.440 279 N N 0.573 118.766 118.700 -0.846 0.000 2.336 279 N HA -0.016 4.721 4.740 -0.005 0.000 0.189 279 N C -0.490 174.619 175.510 -0.668 0.000 1.113 279 N CA 0.259 52.751 53.050 -0.929 0.000 0.858 279 N CB 0.535 37.865 38.487 -1.928 0.000 0.970 279 N HN 0.224 nan 8.380 nan 0.000 0.471 280 Q N -1.036 118.510 119.800 -0.423 0.000 2.463 280 Q HA -0.174 4.163 4.340 -0.005 0.000 0.299 280 Q C -0.436 175.602 176.000 0.064 0.000 1.353 280 Q CA 0.160 55.903 55.803 -0.100 0.000 0.828 280 Q CB -1.450 27.308 28.738 0.033 0.000 1.157 280 Q HN 0.484 nan 8.270 nan 0.000 0.436 281 W N 0.136 121.417 121.300 -0.033 0.000 3.290 281 W HA 0.328 4.985 4.660 -0.005 0.000 0.287 281 W C 1.072 177.580 176.519 -0.018 0.000 1.288 281 W CA 0.368 57.702 57.345 -0.018 0.000 1.725 281 W CB 0.156 29.608 29.460 -0.012 0.000 1.103 281 W HN 0.362 nan 8.180 nan 0.000 0.670 282 I N -3.564 117.102 120.570 0.160 0.000 3.095 282 I HA 0.452 4.619 4.170 -0.005 0.000 0.310 282 I C 0.371 176.482 176.117 -0.010 0.000 1.196 282 I CA -0.744 60.598 61.300 0.071 0.000 0.985 282 I CB 2.252 40.286 38.000 0.058 0.000 1.250 282 I HN -0.373 nan 8.210 nan 0.000 0.446 283 D N 0.812 121.170 120.400 -0.071 0.000 2.454 283 D HA 0.165 4.802 4.640 -0.005 0.000 0.219 283 D C -0.885 175.068 176.300 -0.578 0.000 1.081 283 D CA 1.007 54.833 54.000 -0.289 0.000 0.867 283 D CB 0.824 41.448 40.800 -0.294 0.000 1.054 283 D HN 0.447 nan 8.370 nan 0.000 0.500 284 Y N 0.320 120.565 120.300 -0.091 0.000 2.433 284 Y HA 0.370 4.917 4.550 -0.005 0.000 0.337 284 Y C -0.647 175.157 175.900 -0.161 0.000 1.026 284 Y CA -1.136 56.897 58.100 -0.113 0.000 1.037 284 Y CB 2.057 40.442 38.460 -0.125 0.000 1.245 284 Y HN -0.265 nan 8.280 nan 0.000 0.443 285 I N 3.827 124.428 120.570 0.052 0.000 2.336 285 I HA 0.444 4.611 4.170 -0.005 0.000 0.292 285 I C 0.460 176.602 176.117 0.040 0.000 0.991 285 I CA -0.355 60.965 61.300 0.035 0.000 1.227 285 I CB 0.891 38.941 38.000 0.083 0.000 1.366 285 I HN 0.628 nan 8.210 nan 0.000 0.466 286 R N 5.560 126.043 120.500 -0.027 0.000 2.312 286 R HA 0.223 4.560 4.340 -0.005 0.000 0.205 286 R C 0.450 176.833 176.300 0.139 0.000 0.904 286 R CA -0.141 55.974 56.100 0.026 0.000 1.052 286 R CB -0.191 30.016 30.300 -0.155 0.000 1.014 286 R HN 0.586 nan 8.270 nan 0.000 0.503 287 M N 4.189 123.869 119.600 0.133 0.000 2.290 287 M HA 0.007 4.484 4.480 -0.005 0.000 0.356 287 M C -2.109 174.290 176.300 0.165 0.000 1.448 287 M CA -0.636 54.760 55.300 0.161 0.000 0.993 287 M CB 0.643 33.370 32.600 0.213 0.000 1.934 287 M HN -0.161 nan 8.290 nan 0.000 0.461 288 P HA 0.158 nan 4.420 nan 0.000 0.285 288 P C 0.342 177.422 177.300 -0.367 0.000 1.269 288 P CA -0.521 62.409 63.100 -0.284 0.000 0.844 288 P CB 1.086 32.652 31.700 -0.223 0.000 1.094 289 L N 0.721 121.564 121.223 -0.634 0.000 1.997 289 L HA -0.249 4.087 4.340 -0.005 0.000 0.216 289 L C 2.716 179.488 176.870 -0.163 0.000 1.074 289 L CA 3.070 57.666 54.840 -0.407 0.000 0.763 289 L CB -1.616 40.178 42.059 -0.441 0.000 0.890 289 L HN 0.533 nan 8.230 nan 0.000 0.434 290 T N -3.886 110.570 114.554 -0.164 0.000 2.746 290 T HA -0.241 4.106 4.350 -0.005 0.000 0.267 290 T C 1.560 176.363 174.700 0.172 0.000 1.039 290 T CA 1.534 63.629 62.100 -0.008 0.000 1.142 290 T CB -0.677 68.181 68.868 -0.016 0.000 0.866 290 T HN 0.513 nan 8.240 nan 0.000 0.444 291 H N 0.102 119.166 119.070 -0.009 0.000 2.548 291 H HA 0.351 4.904 4.556 -0.005 0.000 0.265 291 H C 1.921 177.283 175.328 0.057 0.000 0.969 291 H CA -0.044 56.021 56.048 0.029 0.000 1.155 291 H CB 0.198 29.992 29.762 0.053 0.000 1.394 291 H HN 0.535 nan 8.280 nan 0.000 0.570 292 G N -0.225 108.671 108.800 0.160 0.000 3.820 292 G HA2 0.325 4.282 3.960 -0.005 0.000 0.293 292 G HA3 0.325 4.282 3.960 -0.005 0.000 0.293 292 G C 1.016 176.028 174.900 0.187 0.000 1.152 292 G CA 0.099 45.292 45.100 0.156 0.000 0.921 292 G HN 0.444 nan 8.290 nan 0.000 0.544 293 G N -1.006 107.916 108.800 0.204 0.000 2.162 293 G HA2 0.215 4.172 3.960 -0.005 0.000 0.260 293 G HA3 0.215 4.172 3.960 -0.005 0.000 0.260 293 G C 1.104 176.244 174.900 0.400 0.000 0.976 293 G CA 0.657 45.957 45.100 0.333 0.000 0.655 293 G HN 2.185 nan 8.290 nan 0.000 0.533 294 G N -0.994 107.928 108.800 0.204 0.000 2.698 294 G HA2 0.006 3.963 3.960 -0.005 0.000 0.225 294 G HA3 0.006 3.963 3.960 -0.005 0.000 0.225 294 G C 0.731 175.691 174.900 0.100 0.000 1.345 294 G CA -0.104 45.097 45.100 0.167 0.000 0.871 294 G HN 0.839 nan 8.290 nan 0.000 0.540 295 I N 0.753 121.373 120.570 0.083 0.000 2.226 295 I HA -0.154 4.013 4.170 -0.005 0.000 0.245 295 I C 3.067 179.196 176.117 0.021 0.000 1.100 295 I CA 2.691 63.981 61.300 -0.016 0.000 1.374 295 I CB -1.897 35.862 38.000 -0.401 0.000 1.057 295 I HN 0.690 nan 8.210 nan 0.000 0.413 296 T N 1.409 116.029 114.554 0.111 0.000 2.684 296 T HA -0.152 4.195 4.350 -0.005 0.000 0.267 296 T C 2.045 176.630 174.700 -0.192 0.000 1.036 296 T CA 1.847 63.949 62.100 0.003 0.000 1.148 296 T CB -0.292 68.543 68.868 -0.056 0.000 0.863 296 T HN 0.480 nan 8.240 nan 0.000 0.436 297 A N 0.730 123.438 122.820 -0.187 0.000 1.897 297 A HA 0.049 4.366 4.320 -0.005 0.000 0.215 297 A C 2.169 179.755 177.584 0.003 0.000 1.181 297 A CA 1.364 53.306 52.037 -0.159 0.000 0.620 297 A CB -0.558 18.502 19.000 0.101 0.000 0.821 297 A HN 0.353 nan 8.150 nan 0.000 0.443 298 M N -0.674 118.970 119.600 0.072 0.000 2.476 298 M HA 0.060 4.537 4.480 -0.005 0.000 0.262 298 M C 1.910 178.418 176.300 0.347 0.000 1.079 298 M CA 0.937 56.309 55.300 0.121 0.000 1.104 298 M CB -0.579 31.978 32.600 -0.071 0.000 1.409 298 M HN 0.494 nan 8.290 nan 0.000 0.467 299 R N -0.556 120.185 120.500 0.401 0.000 2.075 299 R HA -0.101 4.235 4.340 -0.005 0.000 0.232 299 R C 2.081 178.547 176.300 0.277 0.000 1.126 299 R CA 1.503 57.891 56.100 0.481 0.000 0.963 299 R CB 0.018 30.445 30.300 0.211 0.000 0.858 299 R HN 0.309 nan 8.270 nan 0.000 0.435 300 R N -0.046 120.529 120.500 0.125 0.000 2.090 300 R HA -0.074 4.263 4.340 -0.005 0.000 0.228 300 R C 2.360 178.703 176.300 0.073 0.000 1.110 300 R CA 1.461 57.594 56.100 0.054 0.000 0.973 300 R CB -0.330 29.940 30.300 -0.049 0.000 0.869 300 R HN 0.249 nan 8.270 nan 0.000 0.440 301 V N -1.389 118.582 119.914 0.094 0.000 2.358 301 V HA -0.084 4.033 4.120 -0.005 0.000 0.246 301 V C 2.280 178.451 176.094 0.127 0.000 1.047 301 V CA 1.746 64.102 62.300 0.093 0.000 1.035 301 V CB -0.915 30.973 31.823 0.109 0.000 0.658 301 V HN 0.232 nan 8.190 nan 0.000 0.452 302 A N 0.556 123.501 122.820 0.208 0.000 1.902 302 A HA -0.205 4.112 4.320 -0.005 0.000 0.217 302 A C 1.916 179.561 177.584 0.102 0.000 1.181 302 A CA 2.014 54.166 52.037 0.190 0.000 0.623 302 A CB -0.878 18.332 19.000 0.350 0.000 0.818 302 A HN 0.577 nan 8.150 nan 0.000 0.443 303 D N -0.409 120.060 120.400 0.115 0.000 2.097 303 D HA -0.139 4.497 4.640 -0.005 0.000 0.195 303 D C 1.854 178.180 176.300 0.043 0.000 0.989 303 D CA 1.356 55.395 54.000 0.065 0.000 0.827 303 D CB -0.477 40.368 40.800 0.076 0.000 0.966 303 D HN 0.331 nan 8.370 nan 0.000 0.456 304 L N 0.923 122.183 121.223 0.061 0.000 2.012 304 L HA -0.107 4.230 4.340 -0.005 0.000 0.210 304 L C 2.109 179.052 176.870 0.121 0.000 1.073 304 L CA 1.959 56.849 54.840 0.083 0.000 0.748 304 L CB -0.884 41.210 42.059 0.058 0.000 0.891 304 L HN -0.004 nan 8.230 nan 0.000 0.431 305 A N -0.774 122.094 122.820 0.081 0.000 1.908 305 A HA -0.254 4.063 4.320 -0.005 0.000 0.218 305 A C 2.469 180.069 177.584 0.027 0.000 1.181 305 A CA 2.264 54.342 52.037 0.068 0.000 0.627 305 A CB -1.241 17.781 19.000 0.037 0.000 0.818 305 A HN 0.696 nan 8.150 nan 0.000 0.445 306 S N -0.121 115.564 115.700 -0.024 0.000 2.419 306 S HA -0.056 4.411 4.470 -0.005 0.000 0.233 306 S C 1.730 176.210 174.600 -0.199 0.000 1.016 306 S CA 1.331 59.468 58.200 -0.104 0.000 0.974 306 S CB -0.666 62.474 63.200 -0.101 0.000 0.786 306 S HN 0.460 nan 8.310 nan 0.000 0.492 307 L N -0.972 120.142 121.223 -0.181 0.000 2.362 307 L HA 0.058 4.395 4.340 -0.005 0.000 0.219 307 L C 1.017 177.436 176.870 -0.752 0.000 1.134 307 L CA 1.018 55.604 54.840 -0.424 0.000 0.807 307 L CB -0.260 41.555 42.059 -0.407 0.000 0.927 307 L HN 0.388 nan 8.230 nan 0.000 0.447 308 Y N -2.286 117.878 120.300 -0.227 0.000 2.706 308 Y HA 0.223 4.770 4.550 -0.005 0.000 0.255 308 Y C 0.502 176.341 175.900 -0.101 0.000 1.163 308 Y CA -0.752 57.242 58.100 -0.176 0.000 1.174 308 Y CB -0.069 38.335 38.460 -0.093 0.000 1.200 308 Y HN 0.133 nan 8.280 nan 0.000 0.544 309 H N -2.347 116.705 119.070 -0.030 0.000 3.237 309 H HA -0.146 4.407 4.556 -0.005 0.000 0.231 309 H C -0.056 175.199 175.328 -0.121 0.000 1.148 309 H CA 0.674 56.676 56.048 -0.077 0.000 1.155 309 H CB -1.682 28.034 29.762 -0.077 0.000 1.210 309 H HN 0.073 nan 8.280 nan 0.000 0.317 310 V N 1.841 121.745 119.914 -0.017 0.000 2.546 310 V HA 0.282 4.399 4.120 -0.005 0.000 0.284 310 V C 1.068 177.082 176.094 -0.135 0.000 1.050 310 V CA -0.007 62.231 62.300 -0.103 0.000 0.981 310 V CB 1.915 33.716 31.823 -0.037 0.000 0.990 310 V HN 0.162 nan 8.190 nan 0.000 0.474 311 R N 1.584 121.938 120.500 -0.243 0.000 2.873 311 R HA 0.579 4.916 4.340 -0.005 0.000 0.264 311 R C -0.130 176.171 176.300 0.002 0.000 1.026 311 R CA -0.673 55.344 56.100 -0.137 0.000 1.002 311 R CB 1.761 31.954 30.300 -0.178 0.000 1.174 311 R HN 0.821 nan 8.270 nan 0.000 0.488 312 T N -1.781 112.754 114.554 -0.031 0.000 2.907 312 T HA 0.430 4.777 4.350 -0.005 0.000 0.298 312 T C 0.635 175.323 174.700 -0.021 0.000 1.017 312 T CA -0.499 61.534 62.100 -0.110 0.000 1.118 312 T CB 1.310 69.977 68.868 -0.336 0.000 0.948 312 T HN 0.724 nan 8.240 nan 0.000 0.531 313 G N 2.321 111.154 108.800 0.054 0.000 4.632 313 G HA2 0.379 4.336 3.960 -0.005 0.000 0.244 313 G HA3 0.379 4.336 3.960 -0.005 0.000 0.244 313 G C -0.193 174.916 174.900 0.349 0.000 1.070 313 G CA -0.848 44.429 45.100 0.295 0.000 0.791 313 G HN 0.787 nan 8.290 nan 0.000 0.544 314 F N 1.601 121.689 119.950 0.229 0.000 2.579 314 F HA -0.054 4.469 4.527 -0.006 0.000 0.397 314 F C 1.447 177.374 175.800 0.211 0.000 1.027 314 F CA -0.413 57.684 58.000 0.162 0.000 1.217 314 F CB 0.597 39.657 39.000 0.101 0.000 0.986 314 F HN 0.358 nan 8.300 nan 0.000 0.551 315 H N 3.307 122.532 119.070 0.257 0.000 2.929 315 H HA 0.276 4.829 4.556 -0.005 0.000 0.317 315 H C 0.236 175.604 175.328 0.066 0.000 1.031 315 H CA -0.657 55.479 56.048 0.146 0.000 1.466 315 H CB 0.948 30.741 29.762 0.052 0.000 1.482 315 H HN 0.632 nan 8.280 nan 0.000 0.561 316 G N 7.211 115.906 108.800 -0.174 0.000 4.740 316 G HA2 0.199 4.156 3.960 -0.005 0.000 0.290 316 G HA3 0.199 4.156 3.960 -0.005 0.000 0.290 316 G C -2.875 171.828 174.900 -0.329 0.000 1.333 316 G CA -0.967 43.988 45.100 -0.241 0.000 0.923 316 G HN 0.510 nan 8.290 nan 0.000 0.559 317 P HA 0.151 nan 4.420 nan 0.000 0.289 317 P C 1.217 178.395 177.300 -0.203 0.000 1.299 317 P CA 0.016 62.921 63.100 -0.326 0.000 0.766 317 P CB 1.133 32.654 31.700 -0.298 0.000 1.226 318 T N -3.668 110.810 114.554 -0.127 0.000 2.995 318 T HA -0.107 4.239 4.350 -0.005 0.000 0.269 318 T C 1.106 175.963 174.700 0.261 0.000 1.091 318 T CA 1.019 63.131 62.100 0.021 0.000 1.128 318 T CB -1.093 67.794 68.868 0.032 0.000 0.891 318 T HN 0.472 nan 8.240 nan 0.000 0.492 319 D N 0.601 121.066 120.400 0.109 0.000 2.371 319 D HA 0.009 4.646 4.640 -0.005 0.000 0.234 319 D C -0.002 176.439 176.300 0.236 0.000 1.049 319 D CA -0.062 54.011 54.000 0.123 0.000 0.907 319 D CB -0.111 40.719 40.800 0.049 0.000 0.891 319 D HN 0.317 nan 8.370 nan 0.000 0.531 320 L N 1.847 123.190 121.223 0.200 0.000 2.294 320 L HA 0.168 4.505 4.340 -0.005 0.000 0.283 320 L C 0.432 177.348 176.870 0.077 0.000 1.015 320 L CA -0.811 54.063 54.840 0.057 0.000 0.831 320 L CB 1.490 43.463 42.059 -0.143 0.000 1.217 320 L HN -0.006 nan 8.230 nan 0.000 0.420 321 S N 4.469 120.066 115.700 -0.172 0.000 2.580 321 S HA 0.222 4.689 4.470 -0.005 0.000 0.266 321 S C -1.698 172.459 174.600 -0.738 0.000 1.354 321 S CA -0.588 57.071 58.200 -0.901 0.000 1.008 321 S CB 0.454 62.873 63.200 -1.301 0.000 0.898 321 S HN 0.534 nan 8.310 nan 0.000 0.555 322 P HA -0.054 nan 4.420 nan 0.000 0.221 322 P C 1.394 178.462 177.300 -0.387 0.000 1.145 322 P CA 0.554 63.342 63.100 -0.520 0.000 0.795 322 P CB -0.135 31.284 31.700 -0.469 0.000 0.775 323 V N -0.581 119.010 119.914 -0.538 0.000 2.261 323 V HA -0.292 3.825 4.120 -0.005 0.000 0.246 323 V C 2.605 178.458 176.094 -0.401 0.000 1.047 323 V CA 2.136 64.194 62.300 -0.402 0.000 1.015 323 V CB -1.586 30.037 31.823 -0.333 0.000 0.642 323 V HN 0.272 nan 8.190 nan 0.000 0.446 324 C N -0.135 118.952 119.300 -0.354 0.000 2.429 324 C HA -0.141 4.315 4.460 -0.005 0.000 0.277 324 C C 2.647 177.440 174.990 -0.328 0.000 1.262 324 C CA 1.330 60.167 59.018 -0.303 0.000 1.733 324 C CB -1.061 26.518 27.740 -0.267 0.000 2.010 324 C HN 0.582 nan 8.230 nan 0.000 0.483 325 L N 1.772 122.779 121.223 -0.361 0.000 2.046 325 L HA 0.120 4.457 4.340 -0.005 0.000 0.208 325 L C 2.476 178.951 176.870 -0.658 0.000 1.077 325 L CA 2.555 57.100 54.840 -0.491 0.000 0.747 325 L CB -1.351 40.389 42.059 -0.532 0.000 0.896 325 L HN 0.426 nan 8.230 nan 0.000 0.432 326 G N -1.242 107.240 108.800 -0.530 0.000 2.404 326 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.215 326 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.215 326 G C 1.598 176.437 174.900 -0.101 0.000 1.174 326 G CA 0.747 45.657 45.100 -0.317 0.000 0.780 326 G HN 0.617 nan 8.290 nan 0.000 0.537 327 A N 1.106 123.865 122.820 -0.102 0.000 1.933 327 A HA 0.292 4.609 4.320 -0.005 0.000 0.218 327 A C 2.785 180.424 177.584 0.091 0.000 1.175 327 A CA 2.152 54.227 52.037 0.063 0.000 0.628 327 A CB -0.688 18.278 19.000 -0.057 0.000 0.814 327 A HN 0.748 nan 8.150 nan 0.000 0.444 328 A N 0.058 122.834 122.820 -0.074 0.000 1.902 328 A HA -0.069 4.248 4.320 -0.005 0.000 0.217 328 A C 2.093 179.778 177.584 0.170 0.000 1.181 328 A CA 1.486 53.540 52.037 0.029 0.000 0.623 328 A CB -0.579 18.351 19.000 -0.118 0.000 0.818 328 A HN 0.504 nan 8.150 nan 0.000 0.443 329 I N -1.273 119.238 120.570 -0.098 0.000 2.315 329 I HA -0.230 3.937 4.170 -0.005 0.000 0.248 329 I C 2.474 178.564 176.117 -0.045 0.000 1.117 329 I CA 1.137 62.337 61.300 -0.167 0.000 1.404 329 I CB -0.585 37.129 38.000 -0.477 0.000 1.071 329 I HN 0.393 nan 8.210 nan 0.000 0.419 330 H N 0.014 119.157 119.070 0.121 0.000 2.321 330 H HA -0.189 4.365 4.556 -0.004 0.000 0.300 330 H C 2.157 177.660 175.328 0.292 0.000 1.087 330 H CA 1.808 57.987 56.048 0.218 0.000 1.319 330 H CB -0.547 29.360 29.762 0.242 0.000 1.379 330 H HN 0.291 nan 8.280 nan 0.000 0.501 331 F N 2.117 122.266 119.950 0.332 0.000 2.095 331 F HA -0.223 4.301 4.527 -0.005 0.000 0.298 331 F C 2.030 178.038 175.800 0.346 0.000 1.104 331 F CA 1.556 59.809 58.000 0.421 0.000 1.232 331 F CB 0.022 39.300 39.000 0.462 0.000 0.987 331 F HN 0.035 nan 8.300 nan 0.000 0.475 332 D N -0.671 120.023 120.400 0.491 0.000 2.178 332 D HA -0.145 4.491 4.640 -0.005 0.000 0.201 332 D C 2.228 178.409 176.300 -0.199 0.000 0.980 332 D CA 1.749 55.839 54.000 0.148 0.000 0.842 332 D CB -0.593 40.209 40.800 0.003 0.000 0.948 332 D HN 0.306 nan 8.370 nan 0.000 0.472 333 T N -0.371 114.130 114.554 -0.089 0.000 2.904 333 T HA -0.114 4.233 4.350 -0.005 0.000 0.267 333 T C 1.545 176.205 174.700 -0.068 0.000 1.059 333 T CA 0.888 62.884 62.100 -0.172 0.000 1.137 333 T CB -0.051 68.680 68.868 -0.228 0.000 0.879 333 T HN 0.372 nan 8.240 nan 0.000 0.467 334 W N 1.750 122.990 121.300 -0.100 0.000 2.601 334 W HA 0.357 5.015 4.660 -0.003 0.000 0.292 334 W C 0.492 176.929 176.519 -0.136 0.000 1.153 334 W CA -0.433 56.855 57.345 -0.094 0.000 1.448 334 W CB -0.555 28.847 29.460 -0.097 0.000 1.113 334 W HN -0.147 nan 8.180 nan 0.000 0.548 335 V N 5.771 125.040 119.914 -1.074 0.000 2.583 335 V HA -0.122 3.995 4.120 -0.005 0.000 0.302 335 V C -0.631 175.007 176.094 -0.761 0.000 1.033 335 V CA -0.056 61.357 62.300 -1.478 0.000 1.194 335 V CB 0.961 32.339 31.823 -0.742 0.000 0.879 335 V HN 0.130 nan 8.190 nan 0.000 0.482 336 P HA -0.118 nan 4.420 nan 0.000 0.216 336 P C 0.475 177.672 177.300 -0.172 0.000 1.153 336 P CA 1.118 64.009 63.100 -0.349 0.000 0.848 336 P CB -0.089 31.434 31.700 -0.295 0.000 0.787 337 N N 0.133 118.734 118.700 -0.165 0.000 3.250 337 N HA 0.016 4.753 4.740 -0.005 0.000 0.307 337 N C -0.561 174.944 175.510 -0.010 0.000 1.355 337 N CA -0.696 52.310 53.050 -0.073 0.000 1.192 337 N CB -1.014 37.421 38.487 -0.088 0.000 1.478 337 N HN 0.033 nan 8.380 nan 0.000 0.543 338 F N 0.871 120.766 119.950 -0.092 0.000 2.443 338 F HA 0.524 5.048 4.527 -0.005 0.000 0.353 338 F C 1.121 176.970 175.800 0.081 0.000 1.101 338 F CA -0.187 57.795 58.000 -0.030 0.000 1.226 338 F CB 1.115 40.094 39.000 -0.036 0.000 1.140 338 F HN 0.198 nan 8.300 nan 0.000 0.557 339 G N 5.476 113.781 108.800 -0.825 0.000 2.805 339 G HA2 0.286 4.243 3.960 -0.005 0.000 0.214 339 G HA3 0.286 4.243 3.960 -0.005 0.000 0.214 339 G C -0.444 173.993 174.900 -0.771 0.000 1.220 339 G CA 0.339 45.222 45.100 -0.361 0.000 0.854 339 G HN 0.682 nan 8.290 nan 0.000 0.623 340 I N -1.259 118.805 120.570 -0.842 0.000 2.961 340 I HA 0.412 4.579 4.170 -0.005 0.000 0.303 340 I C -2.183 173.948 176.117 0.024 0.000 1.505 340 I CA -0.899 60.155 61.300 -0.410 0.000 0.964 340 I CB 2.408 40.253 38.000 -0.259 0.000 1.348 340 I HN 0.200 nan 8.210 nan 0.000 0.508 341 Q N 4.104 124.081 119.800 0.295 0.000 2.330 341 Q HA 0.366 4.703 4.340 -0.005 0.000 0.269 341 Q C -1.163 174.875 176.000 0.063 0.000 1.022 341 Q CA -0.402 55.597 55.803 0.328 0.000 0.796 341 Q CB 1.678 30.695 28.738 0.466 0.000 1.271 341 Q HN 0.514 nan 8.270 nan 0.000 0.450 342 E N 2.560 122.731 120.200 -0.048 0.000 2.338 342 E HA 0.124 4.471 4.350 -0.005 0.000 0.272 342 E C -1.194 175.298 176.600 -0.179 0.000 1.029 342 E CA -0.266 55.795 56.400 -0.564 0.000 0.872 342 E CB 0.501 30.084 29.700 -0.196 0.000 1.015 342 E HN 0.646 nan 8.360 nan 0.000 0.417 343 H N 5.124 123.959 119.070 -0.393 0.000 2.970 343 H HA 0.305 4.858 4.556 -0.005 0.000 0.315 343 H C -1.290 173.871 175.328 -0.278 0.000 0.992 343 H CA -0.688 55.250 56.048 -0.183 0.000 1.363 343 H CB 0.497 30.208 29.762 -0.085 0.000 1.532 343 H HN 0.497 nan 8.280 nan 0.000 0.514 344 M N 7.094 126.465 119.600 -0.382 0.000 2.016 344 M HA 0.289 4.765 4.480 -0.005 0.000 0.315 344 M C -2.473 173.505 176.300 -0.536 0.000 0.930 344 M CA -1.736 53.234 55.300 -0.551 0.000 0.899 344 M CB 1.556 33.850 32.600 -0.509 0.000 1.401 344 M HN 0.428 nan 8.290 nan 0.000 0.386 345 P HA -0.094 nan 4.420 nan 0.000 0.263 345 P C -0.563 176.610 177.300 -0.213 0.000 1.168 345 P CA 0.678 63.567 63.100 -0.351 0.000 0.759 345 P CB 0.321 31.834 31.700 -0.312 0.000 0.782 346 H N 0.188 119.290 119.070 0.054 0.000 2.544 346 H HA 0.176 4.728 4.556 -0.005 0.000 0.365 346 H C 0.832 176.204 175.328 0.073 0.000 1.268 346 H CA 0.095 56.188 56.048 0.075 0.000 1.400 346 H CB 0.453 30.267 29.762 0.088 0.000 1.538 346 H HN 0.371 nan 8.280 nan 0.000 0.597 347 T N -1.340 113.353 114.554 0.232 0.000 2.899 347 T HA -0.002 4.345 4.350 -0.005 0.000 0.295 347 T C 0.875 175.655 174.700 0.135 0.000 1.033 347 T CA -0.797 61.385 62.100 0.136 0.000 1.084 347 T CB 0.635 69.563 68.868 0.099 0.000 0.979 347 T HN 0.329 nan 8.240 nan 0.000 0.532 348 D N 1.129 121.589 120.400 0.099 0.000 2.182 348 D HA -0.079 4.558 4.640 -0.005 0.000 0.201 348 D C 1.906 178.250 176.300 0.074 0.000 0.986 348 D CA 1.320 55.376 54.000 0.093 0.000 0.847 348 D CB -0.118 40.727 40.800 0.075 0.000 0.942 348 D HN 0.759 nan 8.370 nan 0.000 0.467 349 E N -0.324 119.899 120.200 0.038 0.000 2.106 349 E HA -0.082 4.264 4.350 -0.005 0.000 0.192 349 E C 2.122 178.693 176.600 -0.049 0.000 0.984 349 E CA 1.077 57.453 56.400 -0.041 0.000 0.806 349 E CB -0.481 29.102 29.700 -0.195 0.000 0.750 349 E HN 0.150 nan 8.360 nan 0.000 0.458 350 T N 1.212 115.788 114.554 0.037 0.000 2.708 350 T HA -0.136 4.210 4.350 -0.005 0.000 0.266 350 T C 1.177 175.966 174.700 0.148 0.000 1.037 350 T CA 1.511 63.680 62.100 0.115 0.000 1.146 350 T CB -0.377 68.579 68.868 0.147 0.000 0.865 350 T HN 0.113 nan 8.240 nan 0.000 0.435 351 D N 1.127 121.622 120.400 0.158 0.000 2.178 351 D HA -0.006 4.631 4.640 -0.005 0.000 0.201 351 D C 2.255 178.641 176.300 0.144 0.000 0.980 351 D CA 1.040 55.180 54.000 0.233 0.000 0.842 351 D CB -0.302 40.660 40.800 0.269 0.000 0.948 351 D HN 0.410 nan 8.370 nan 0.000 0.472 352 A N 0.523 123.389 122.820 0.076 0.000 1.873 352 A HA -0.107 4.210 4.320 -0.005 0.000 0.215 352 A C 2.497 180.076 177.584 -0.009 0.000 1.186 352 A CA 1.004 53.060 52.037 0.033 0.000 0.616 352 A CB -0.681 18.348 19.000 0.048 0.000 0.823 352 A HN 0.140 nan 8.150 nan 0.000 0.442 353 V N -1.584 118.291 119.914 -0.065 0.000 2.594 353 V HA -0.137 3.980 4.120 -0.005 0.000 0.253 353 V C 0.576 176.389 176.094 -0.467 0.000 1.069 353 V CA 1.134 63.271 62.300 -0.272 0.000 1.082 353 V CB -0.814 30.761 31.823 -0.414 0.000 0.680 353 V HN 0.481 nan 8.190 nan 0.000 0.469 354 F N 1.414 121.358 119.950 -0.010 0.000 2.389 354 F HA 0.409 4.933 4.527 -0.006 0.000 0.327 354 F C -2.133 173.736 175.800 0.116 0.000 1.204 354 F CA -3.090 54.919 58.000 0.015 0.000 1.209 354 F CB 0.296 39.242 39.000 -0.089 0.000 1.460 354 F HN 0.043 nan 8.300 nan 0.000 0.537 355 P HA 0.017 nan 4.420 nan 0.000 0.267 355 P C -0.627 176.714 177.300 0.069 0.000 1.200 355 P CA 0.686 63.789 63.100 0.006 0.000 0.772 355 P CB 0.793 32.483 31.700 -0.016 0.000 0.855 356 H N 0.506 119.530 119.070 -0.077 0.000 3.042 356 H HA 0.253 4.805 4.556 -0.005 0.000 0.346 356 H C -0.568 174.649 175.328 -0.184 0.000 1.294 356 H CA -0.756 55.212 56.048 -0.133 0.000 1.141 356 H CB 0.874 30.411 29.762 -0.376 0.000 1.872 356 H HN 0.282 nan 8.280 nan 0.000 0.541 357 D N 0.254 120.674 120.400 0.033 0.000 2.395 357 D HA 0.012 4.648 4.640 -0.005 0.000 0.213 357 D C 0.224 176.584 176.300 0.100 0.000 1.110 357 D CA -0.318 53.701 54.000 0.032 0.000 0.835 357 D CB -0.433 40.424 40.800 0.095 0.000 0.965 357 D HN 0.442 nan 8.370 nan 0.000 0.505 358 Y N 1.371 121.791 120.300 0.200 0.000 2.304 358 Y HA 0.562 5.109 4.550 -0.006 0.000 0.327 358 Y C 0.494 176.518 175.900 0.207 0.000 1.209 358 Y CA -1.441 56.717 58.100 0.096 0.000 1.299 358 Y CB 0.713 39.112 38.460 -0.102 0.000 1.249 358 Y HN -0.094 nan 8.280 nan 0.000 0.519 359 R N 3.006 123.741 120.500 0.391 0.000 2.795 359 R HA 0.633 4.970 4.340 -0.005 0.000 0.275 359 R C -2.159 174.446 176.300 0.508 0.000 0.981 359 R CA -0.825 55.506 56.100 0.385 0.000 0.917 359 R CB 1.701 32.119 30.300 0.198 0.000 1.202 359 R HN 0.728 nan 8.270 nan 0.000 0.469 360 F N 1.393 121.524 119.950 0.302 0.000 2.404 360 F HA 0.410 4.934 4.527 -0.005 0.000 0.354 360 F C -0.835 174.962 175.800 -0.006 0.000 1.122 360 F CA -0.297 57.747 58.000 0.074 0.000 1.080 360 F CB 1.521 40.498 39.000 -0.039 0.000 1.131 360 F HN 0.598 nan 8.300 nan 0.000 0.471 361 E N 4.278 124.100 120.200 -0.630 0.000 2.278 361 E HA 0.155 4.502 4.350 -0.005 0.000 0.272 361 E C -1.202 175.072 176.600 -0.543 0.000 0.890 361 E CA -0.766 55.380 56.400 -0.423 0.000 0.770 361 E CB 1.579 31.169 29.700 -0.183 0.000 1.212 361 E HN 0.653 nan 8.360 nan 0.000 0.415 362 D N 2.513 122.670 120.400 -0.405 0.000 2.697 362 D HA -0.225 4.412 4.640 -0.005 0.000 0.235 362 D C 0.789 176.892 176.300 -0.329 0.000 1.167 362 D CA 1.997 55.833 54.000 -0.274 0.000 0.656 362 D CB -1.060 39.648 40.800 -0.154 0.000 1.025 362 D HN 0.924 nan 8.370 nan 0.000 0.419 363 G N -0.310 108.018 108.800 -0.788 0.000 2.184 363 G HA2 -0.320 3.637 3.960 -0.005 0.000 0.264 363 G HA3 -0.320 3.637 3.960 -0.005 0.000 0.264 363 G C 0.339 174.700 174.900 -0.898 0.000 0.975 363 G CA 0.690 45.291 45.100 -0.831 0.000 0.642 363 G HN 0.741 nan 8.290 nan 0.000 0.536 364 H N -1.445 117.071 119.070 -0.925 0.000 2.731 364 H HA 0.620 5.173 4.556 -0.005 0.000 0.368 364 H C -0.620 174.330 175.328 -0.629 0.000 1.168 364 H CA -0.791 54.915 56.048 -0.570 0.000 1.181 364 H CB 1.556 31.136 29.762 -0.303 0.000 1.743 364 H HN 0.082 nan 8.280 nan 0.000 0.547 365 F N 1.016 120.904 119.950 -0.103 0.000 2.403 365 F HA 0.267 4.791 4.527 -0.005 0.000 0.326 365 F C -0.280 175.470 175.800 -0.083 0.000 1.081 365 F CA -0.910 57.049 58.000 -0.068 0.000 1.041 365 F CB 1.238 40.201 39.000 -0.062 0.000 1.234 365 F HN 0.058 nan 8.300 nan 0.000 0.503 366 L N 2.395 123.744 121.223 0.210 0.000 2.381 366 L HA 0.475 4.812 4.340 -0.005 0.000 0.274 366 L C -0.045 176.846 176.870 0.033 0.000 0.988 366 L CA -0.856 54.017 54.840 0.055 0.000 0.824 366 L CB 1.036 43.121 42.059 0.043 0.000 1.263 366 L HN 0.649 nan 8.230 nan 0.000 0.410 367 A N 2.230 124.996 122.820 -0.090 0.000 2.445 367 A HA 0.577 4.894 4.320 -0.005 0.000 0.242 367 A C 0.810 178.410 177.584 0.027 0.000 1.075 367 A CA 0.325 52.263 52.037 -0.166 0.000 0.777 367 A CB 0.260 19.087 19.000 -0.289 0.000 1.013 367 A HN 0.844 nan 8.150 nan 0.000 0.493 368 G N -0.188 108.664 108.800 0.085 0.000 2.667 368 G HA2 0.419 4.376 3.960 -0.005 0.000 0.250 368 G HA3 0.419 4.376 3.960 -0.005 0.000 0.250 368 G C 0.238 175.352 174.900 0.356 0.000 1.212 368 G CA -0.259 44.980 45.100 0.232 0.000 0.874 368 G HN 0.687 nan 8.290 nan 0.000 0.561 369 E N -0.348 120.006 120.200 0.258 0.000 2.538 369 E HA 0.114 4.461 4.350 -0.005 0.000 0.207 369 E C 0.538 177.224 176.600 0.145 0.000 1.002 369 E CA -0.020 56.520 56.400 0.233 0.000 0.952 369 E CB 0.655 30.458 29.700 0.171 0.000 1.031 369 E HN 0.257 nan 8.360 nan 0.000 0.476 370 S N 2.647 118.436 115.700 0.148 0.000 2.565 370 S HA 0.305 4.772 4.470 -0.005 0.000 0.274 370 S C -2.398 172.230 174.600 0.048 0.000 1.309 370 S CA -1.084 57.167 58.200 0.086 0.000 1.043 370 S CB 0.969 64.224 63.200 0.091 0.000 0.939 370 S HN -0.053 nan 8.310 nan 0.000 0.504 371 P HA 0.277 nan 4.420 nan 0.000 0.265 371 P C 0.678 177.932 177.300 -0.077 0.000 1.187 371 P CA 1.216 64.282 63.100 -0.056 0.000 0.766 371 P CB 0.111 31.775 31.700 -0.060 0.000 0.820 372 G N 2.778 111.505 108.800 -0.121 0.000 2.627 372 G HA2 -0.193 3.764 3.960 -0.005 0.000 0.214 372 G HA3 -0.193 3.764 3.960 -0.005 0.000 0.214 372 G C 0.274 175.087 174.900 -0.146 0.000 1.331 372 G CA 0.187 45.181 45.100 -0.177 0.000 0.891 372 G HN 0.719 nan 8.290 nan 0.000 0.539 373 H N -0.294 118.786 119.070 0.017 0.000 2.547 373 H HA 0.451 5.004 4.556 -0.005 0.000 0.266 373 H C 2.009 177.546 175.328 0.348 0.000 0.988 373 H CA 0.926 57.033 56.048 0.098 0.000 1.147 373 H CB -0.175 29.694 29.762 0.177 0.000 1.365 373 H HN 2.378 nan 8.280 nan 0.000 0.589 374 G N -0.250 108.781 108.800 0.386 0.000 2.143 374 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.249 374 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.249 374 G C -0.217 174.919 174.900 0.395 0.000 0.981 374 G CA 0.342 45.664 45.100 0.370 0.000 0.665 374 G HN 0.458 nan 8.290 nan 0.000 0.528 375 V N 0.071 120.317 119.914 0.553 0.000 2.769 375 V HA 0.834 4.951 4.120 -0.005 0.000 0.312 375 V C -0.262 176.080 176.094 0.412 0.000 1.061 375 V CA -0.800 61.768 62.300 0.447 0.000 0.931 375 V CB 2.083 34.113 31.823 0.346 0.000 1.010 375 V HN 0.270 nan 8.190 nan 0.000 0.433 376 D N 1.291 121.886 120.400 0.325 0.000 2.592 376 D HA 0.565 5.202 4.640 -0.005 0.000 0.263 376 D C -1.463 174.982 176.300 0.242 0.000 1.132 376 D CA -0.438 53.731 54.000 0.280 0.000 0.996 376 D CB 2.915 43.840 40.800 0.208 0.000 1.442 376 D HN 0.526 nan 8.370 nan 0.000 0.486 377 I N 1.150 121.798 120.570 0.130 0.000 2.466 377 I HA 0.197 4.364 4.170 -0.005 0.000 0.289 377 I C -1.079 174.986 176.117 -0.088 0.000 1.026 377 I CA -0.606 60.661 61.300 -0.055 0.000 1.078 377 I CB 1.611 39.582 38.000 -0.048 0.000 1.249 377 I HN 0.126 nan 8.210 nan 0.000 0.429 378 D N 7.242 127.555 120.400 -0.145 0.000 2.402 378 D HA 0.066 4.703 4.640 -0.005 0.000 0.235 378 D C 0.899 177.153 176.300 -0.078 0.000 1.226 378 D CA 0.201 54.153 54.000 -0.080 0.000 0.918 378 D CB 0.928 41.690 40.800 -0.064 0.000 1.043 378 D HN 0.612 nan 8.370 nan 0.000 0.506 379 E N 2.353 122.529 120.200 -0.040 0.000 2.118 379 E HA -0.218 4.129 4.350 -0.005 0.000 0.195 379 E C 1.410 178.010 176.600 -0.001 0.000 0.992 379 E CA 0.820 57.215 56.400 -0.008 0.000 0.804 379 E CB 0.295 30.012 29.700 0.027 0.000 0.741 379 E HN 0.645 nan 8.360 nan 0.000 0.458 380 E N 0.710 120.906 120.200 -0.006 0.000 2.031 380 E HA -0.212 4.135 4.350 -0.005 0.000 0.193 380 E C 2.190 178.788 176.600 -0.002 0.000 0.994 380 E CA 0.760 57.157 56.400 -0.006 0.000 0.800 380 E CB -0.012 29.683 29.700 -0.008 0.000 0.752 380 E HN 0.095 nan 8.360 nan 0.000 0.447 381 L N 1.021 122.247 121.223 0.006 0.000 2.083 381 L HA -0.096 4.241 4.340 -0.005 0.000 0.209 381 L C 2.225 179.160 176.870 0.109 0.000 1.083 381 L CA 2.185 57.050 54.840 0.042 0.000 0.752 381 L CB -0.852 41.242 42.059 0.058 0.000 0.899 381 L HN 0.183 nan 8.230 nan 0.000 0.433 382 A N -0.502 122.354 122.820 0.060 0.000 1.933 382 A HA -0.097 4.220 4.320 -0.005 0.000 0.218 382 A C 2.433 180.094 177.584 0.129 0.000 1.175 382 A CA 1.650 53.742 52.037 0.092 0.000 0.628 382 A CB -1.075 17.911 19.000 -0.023 0.000 0.814 382 A HN 0.567 nan 8.150 nan 0.000 0.444 383 A N -0.058 122.798 122.820 0.060 0.000 2.070 383 A HA -0.120 4.197 4.320 -0.005 0.000 0.220 383 A C 1.915 179.497 177.584 -0.003 0.000 1.159 383 A CA 1.535 53.595 52.037 0.038 0.000 0.656 383 A CB -0.378 18.628 19.000 0.011 0.000 0.800 383 A HN 0.571 nan 8.150 nan 0.000 0.453 384 K N -1.539 118.815 120.400 -0.077 0.000 2.525 384 K HA 0.007 4.324 4.320 -0.005 0.000 0.192 384 K C -0.888 175.453 176.600 -0.431 0.000 1.029 384 K CA 0.443 56.564 56.287 -0.276 0.000 1.029 384 K CB -0.015 32.237 32.500 -0.414 0.000 0.814 384 K HN 0.595 nan 8.250 nan 0.000 0.503 385 Y N 1.421 121.743 120.300 0.036 0.000 2.787 385 Y HA 0.215 4.762 4.550 -0.005 0.000 0.352 385 Y C -2.406 173.537 175.900 0.071 0.000 1.027 385 Y CA -3.162 54.969 58.100 0.051 0.000 1.219 385 Y CB 0.690 39.189 38.460 0.065 0.000 1.110 385 Y HN -0.031 nan 8.280 nan 0.000 0.614 386 P HA -0.071 nan 4.420 nan 0.000 0.272 386 P C -0.245 177.164 177.300 0.181 0.000 1.223 386 P CA -0.116 63.080 63.100 0.159 0.000 0.784 386 P CB 1.185 32.946 31.700 0.103 0.000 0.923 387 Y N 1.670 122.019 120.300 0.081 0.000 2.788 387 Y HA -0.012 4.535 4.550 -0.005 0.000 0.341 387 Y C 0.493 176.423 175.900 0.049 0.000 1.258 387 Y CA 0.944 59.083 58.100 0.065 0.000 1.503 387 Y CB 0.335 38.830 38.460 0.058 0.000 1.325 387 Y HN 0.431 nan 8.280 nan 0.000 0.614 388 E N 0.000 119.723 120.200 -0.795 0.000 2.725 388 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 388 E CA 0.000 56.043 56.400 -0.594 0.000 0.976 388 E CB 0.000 29.538 29.700 -0.270 0.000 0.812 388 E HN 0.000 nan 8.360 nan 0.000 0.440